HARMINE HYDROCHLORIDE
ID: CHEMBL1593867
Name: HARMINE HYDROCHLORIDE
Max Phase:
Preclinical
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Molecular Formula: C13H13ClN2O
Molecular Weight: 248.71
Molecule Type: Small molecule
Synonyms and Trade Names:
Harmine Hydrochloride
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL1593867
Alternative Forms:
1
2
1 - 2 out of 2
Compounds similar to CHEMBL1593867
Compounds with at least 85% similarity.
1
2
1 - 2 out of 2
Showing data from CHEMBL1593867 (HARMINE HYDROCHLORIDE) and its parent (CHEMBL269538).
Bioactivity Summary
Total
827
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 CHEMBL1593867 (HARMINE HYDROCHLORIDE) and its parent (CHEMBL269538).
Assay Summary
Total
784
B - Binding
F - Functional
T - Toxicity
A - ADME
P - Physicochemical
U - Unassigned
Showing data from CHEMBL1593867 (HARMINE HYDROCHLORIDE) and its parent (CHEMBL269538).
Target Summary
Total
295
Enzyme
N/A
Membrane receptor
Epigenetic regulator
Other cytosolic protein
Transporter
Transcription factor
Unclassified protein
Ion channel
Secreted protein
Histogram Settings
Total
2
Journal:
Bioorg Med Chem
J Nat Prod
The table below displays ChEMBL targets which are predicted to interact with HARMINE HYDROCHLORIDE (CHEMBL1593867). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not HARMINE HYDROCHLORIDE (CHEMBL1593867) 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 |
Calculated properties from parent
:
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
CHEMBL1593867
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL1593867 | ||||
| 538929 | ||||
| T89I34ODAA | ||||
| SCHEMBL1469013 | ||||
| 16755154 |
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