Compound Detail
CHEMBL437002
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Basic Information
| ChEMBL ID | CHEMBL437002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEVTWCPGXIVKEH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
297.4
MW (Da)
3.92
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.27 | 6.27 | 537.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | IC50 | 4.85 | 4.85 | 14110.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.85 | 4.85 | 14125.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 500.0 | nM | 6.3 | DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | - |
| Mitogen-activated protein kinase 14 | IC50 | = | 537.0 | nM | 6.27 | DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substra... | - |
| Cytochrome P450 2C9 | IC50 | = | 2000.0 | nM | 5.7 | DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) | - |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 14110.0 | nM | 4.85 | Inhibition of Mycobacterium tuberculosis InhA | 17723305 |
| Mycobacterium tuberculosis | IC50 | = | 14125.38 | nM | 4.85 | Antitubercular activity against Mycobacterium tuberculosis assessed as growth in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17723305 | 10.1016/j.bmc.2007.08.013 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
| - | 10.1007/s00044-013-0502-y | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine