HARMINE


ID: CHEMBL269538
Name: HARMINE
Max Phase:
Molecular Formula: C13H12N2O
Molecular Weight: 212.25
Molecule Type: Small molecule
Synonyms and Trade Names:
HARMINE
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative forms of compound CHEMBL269538
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Parent:

HARMINE
Alternative Forms:

HARMINE HYDROCHLORIDE HYDRATE
1
HARMINE HYDROCHLORIDE
2
1 - 2 out of 2
Showing 1-1 out of 1 records
#MESH IDMESH HeadingEFO IDsEFO TermsMax Phase for IndicationReferences
1.
Diabetes Mellitus
diabetes mellitus
1
Showing 1-1 out of 1 records
Compounds similar to CHEMBL269538
Compounds with at least 85% similarity.


HARMINE HYDROCHLORIDE
Similarity: 100.00
1
HARMINE HYDROCHLORIDE HYDRATE
Similarity: 100.00
2
1 - 2 out of 2
Showing data from CHEMBL269538 (HARMINE) and its 2 alternative forms.
Bioactivity Summary
IC50 Activity Potency Inhibition Ki
Total
835
IC50
Activity
Potency
Inhibition
Ki
ED50
Ratio IC50
AC50
EC50
GI50
Kd
GI
Ratio
FC
In vitro activity
LD50
Selectivity ratio
TIME
Tm
BPR
Other
Showing data from CHEMBL269538 (HARMINE) and its 2 alternative forms.
Assay Summary
B - Binding F - Func... T - Toxi...
Total
792
B - Binding
F - Functional
T - Toxicity
A - ADME
P - Physicochemical
U - Unassigned
Showing data from CHEMBL269538 (HARMINE) and its 2 alternative forms.
Target Summary
Enzyme N/A Membrane...
Total
296
Enzyme
N/A
Membrane receptor
Epigenetic regulator
Other cytosolic protein
Transporter
Transcription factor
Unclassified protein
Ion channel
Secreted protein
Histogram Settings


2 4 6 8 10 12 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 17... Year→
|
Total
105
Journal:
J Med Chem
Eur J Med Chem
Bioorg Med Chem Lett
Bioorg Med Chem
J Nat Prod
N/A
Molecules
ACS Med Chem Lett
Medchemcomm
Biochem J
Mol Pharmacol

The table below displays ChEMBL targets which are predicted to interact with HARMINE (CHEMBL269538). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not HARMINE (CHEMBL269538) 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-lactamaseactiveactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyactive6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyinactive6
Molecular Weight:
212.25
Molecular Weight (Monoisotopic):
212.0950
AlogP:
3.03
#Rotatable Bonds:
1
Polar Surface Area:
37.91
Molecular Species:
NEUTRAL
HBA:
2
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
13.54
CX Basic pKa:
6.15
CX LogP:
1.85
CX LogD:
1.82
Aromatic Rings:
3
Heavy Atoms:
16
QED Weighted:
0.67
Np Likeness Score:
0.29
UniChem Connectivity Layer Cross References for CHEMBL269538

Columns Legend:

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


ChEMBL
PDBe (Protein Data Bank Europe)
ZINC
PubChem Compounds
BindingDB
MatchIdentical ComponentSIP
CHEMBL3629705
57K
ZINC000263621261
91936972
50127750
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