NOVOBIOCIN
ID: CHEMBL36506
Name: NOVOBIOCIN
Max Phase:
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:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL36506
Alternative Forms:
1
2
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| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Neoplasms
|
neoplasm
| 1 | |||
| 2. |
Osteomyelitis
|
osteomyelitis
| 0.5 |
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| # | Mechanism of Action | Action Type | Target ChEMBL ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|---|---|---|---|---|---|---|---|
| 1. |
DNA gyrase inhibitor
|
INHIBITOR
|
DNA gyrase
|
PROTEIN COMPLEX
|
Staphylococcus epidermidis
|
---
|
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| # | Warning Type | Warning Class | EFO ID for Warning Class | Description | EFO ID | EFO Term | Country/Year | References |
|---|---|---|---|---|---|---|---|---|
| 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Withdrawn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Withdrawn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Withdrawn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Withdrawn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 |
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Compounds similar to CHEMBL36506
Compounds with at least 85% similarity.
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2
3
4
1 - 4 out of 13
Showing data from CHEMBL36506 (NOVOBIOCIN) and its 2 alternative forms.
Bioactivity Summary
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
Total
1127
F - Functional
B - Binding
A - ADME
T - Toxicity
P - Physicochemical
Showing data from CHEMBL36506 (NOVOBIOCIN) and its 2 alternative forms.
Target Summary
Total
171
N/A
Enzyme
Membrane receptor
Transporter
Unclassified protein
Transcription factor
Ion channel
Other cytosolic protein
Epigenetic regulator
Secreted protein
Histogram Settings
|
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
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | active | 6 |
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
UniChem Connectivity Layer Cross References for
CHEMBL36506
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL257154 | ||||
| KRJ | ||||
| ZINC000029046735 | ||||
| SCHEMBL3089789 | ||||
| 16800992 |
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