HARMINE
ID: CHEMBL269538
Name: HARMINE
Max Phase:
Phase 1
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Molecular Formula: C13H12N2O
Molecular Weight: 212.25
Molecule Type: Small molecule
Synonyms and Trade Names:
HARMINE
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL269538
Alternative Forms:
1
2
1 - 2 out of 2
5
Showing 1-1
out of 1 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Diabetes Mellitus
|
diabetes mellitus
| 1 |
Showing 1-1
out of 1 records
Compounds similar to CHEMBL269538
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Showing data from CHEMBL269538 (HARMINE) and its 2 alternative forms.
Bioactivity Summary
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
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
Total
296
Enzyme
N/A
Membrane receptor
Epigenetic regulator
Other cytosolic protein
Transporter
Transcription factor
Unclassified protein
Ion channel
Secreted protein
Histogram Settings
|
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
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | active | active | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | active | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | empty | empty | inactive | 6 |
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.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL3629705 | ||||
| 57K | ||||
| ZINC000263621261 | ||||
| 91936972 | ||||
| 50127750 |
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