NOVOBIOCIN


ID: CHEMBL36506
Name: NOVOBIOCIN
Max Phase:
Approved Learn more
First Approval: 1964
Molecular Formula: C31H36N2O11
Molecular Weight: 612.63
Molecule Type: Small molecule
Synonyms and Trade Names:
Albamycin Cathomycin NOVOBIOCIN NOVOBIOCINA NOVOBIOCINE
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative forms of compound CHEMBL36506
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Parent:

NOVOBIOCIN
Alternative Forms:

NOVOBIOCIN CALCIUM
1
NOVOBIOCIN SODIUM
2
1 - 2 out of 2
Showing 1-2 out of 2 records
#MESH IDMESH HeadingEFO IDsEFO TermsMax Phase for IndicationReferences
1.
Neoplasms
neoplasm
1
2.
Osteomyelitis
osteomyelitis
0.5
Showing 1-2 out of 2 records
Showing 1-1 out of 1 records
#Mechanism of ActionAction TypeTarget ChEMBL IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences
1.
DNA gyrase inhibitor
INHIBITOR
DNA gyrase
PROTEIN COMPLEX
Staphylococcus epidermidis
---
Showing 1-1 out of 1 records
Showing 1-4 out of 4 records
#Warning TypeWarning ClassEFO ID for Warning ClassDescriptionEFO IDEFO TermCountry/YearReferences
1.
Withdrawn
hematological toxicity
Relatively common skin reactions; Jaundice; Hepatic failure; Blood dyscrasias (neutropenia, anemia, and thrombocytopenia)
Thrombocytopenia
United States: 2009
2.
Withdrawn
immune system toxicity
Relatively common skin reactions; Jaundice; Hepatic failure; Blood dyscrasias (neutropenia, anemia, and thrombocytopenia)
neutropenia
United States: 2009
3.
Withdrawn
dermatological toxicity
Relatively common skin reactions; Jaundice; Hepatic failure; Blood dyscrasias (neutropenia, anemia, and thrombocytopenia)
skin disease
United States: 2009
4.
Withdrawn
hepatotoxicity
Relatively common skin reactions; Jaundice; Hepatic failure; Blood dyscrasias (neutropenia, anemia, and thrombocytopenia)
hepatotoxicity
United States: 2009
Showing 1-4 out of 4 records
Compounds similar to CHEMBL36506
Compounds with at least 85% similarity.


NOVOBIOCIN CALCIUM
Similarity: 100.00
1
NOVOBIOCIN SODIUM
Similarity: 100.00
2

Similarity: 100.00
3

Similarity: 100.00
4
1 - 4 out of 13
Showing data from CHEMBL36506 (NOVOBIOCIN) and its 2 alternative forms.
Bioactivity Summary
MIC IC50 Activity AC50 Inhibition Other
Total
1139
MIC
IC50
Activity
AC50
Inhibition
IZ
Ratio
FC
EC50
Kd
Ki
Potency
Hepatotoxicity
CC25
DIZ
Delta Tm
MIC50
MIC90
MNEC
Ac50
Other
Showing data from CHEMBL36506 (NOVOBIOCIN) and its 2 alternative forms.
Assay Summary
F - Func... B - Binding
Total
1127
F - Functional
B - Binding
A - ADME
T - Toxicity
P - Physicochemical
Showing data from CHEMBL36506 (NOVOBIOCIN) and its 2 alternative forms.
Target Summary
N/A Enzyme Membrane... Transporter Unclassi...
Total
171
N/A
Enzyme
Membrane receptor
Transporter
Unclassified protein
Transcription factor
Ion channel
Other cytosolic protein
Epigenetic regulator
Secreted protein
Histogram Settings


3.33 6.67 10 13.33 16.67 20 1990 1991 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 21... Year→
|
Total
209
Journal:
J Med Chem
Bioorg Med Chem Lett
Bioorg Med Chem
Antimicrob Agents Chemother
Eur J Med Chem
ACS Med Chem Lett
J Nat Prod
Medchemcomm
RSC Med Chem
N/A
Chem Res Toxicol
Annu Rev Pharmacol Toxicol
J Pestic Sci
Gastroenterol Clin Biol
Int J Cancer
Placenta
Toxicol Mech Methods
Drug Metab Dispos
Nat Rev Drug Discov
PLoS Comput Biol
J Agric Food Chem
Nat Commun
iScience

The table below displays ChEMBL targets which are predicted to interact with NOVOBIOCIN (CHEMBL36506). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not NOVOBIOCIN (CHEMBL36506) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseemptyinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyactive6
Molecular Weight:
612.63
Molecular Weight (Monoisotopic):
612.2319
AlogP:
3.63
#Rotatable Bonds:
8
Polar Surface Area:
200.01
Molecular Species:
ACID
HBA:
11
HBD:
5
#RO5 Violations:
2
HBA (Lipinski):
13
HBD (Lipinski):
6
#RO5 Violations (Lipinski):
3
CX Acidic pKa:
5.51
CX Basic pKa:
--
CX LogP:
3.26
CX LogD:
1.36
Aromatic Rings:
3
Heavy Atoms:
44
QED Weighted:
0.18
Np Likeness Score:
1.39
Alert SetPriorityAlerts
Dundee4
Alert ID: 79702035 Alert Name: cumarine
1
Alert ID: 80070905 Alert Name: isolated alkene
2
1 - 2 out of 2
MLSMR3
Alert ID: 81489355 Alert Name: acetal
1
1 out of 1
UniChem Connectivity Layer Cross References for CHEMBL36506

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
PDBe (Protein Data Bank Europe)
ZINC
SureChEMBL
PubChem ('Thomson Pharma' subset)
MatchIdentical ComponentSIP
CHEMBL257154
KRJ
ZINC000029046735
SCHEMBL3089789
16800992
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