Compound Detail
CHEMBL3637806
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COc1ccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)cc1NC(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3637806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPQJGFNBGVOHIM-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
3.10
ALogP
8
HBA
5
HBD
133.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis variant bovis CHEMBL613086 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis variant bovis | IC50 | = | 5011.87 | nM | 5.3 | GSK_TB: Effect of compound calculated as % inhibition at single shot or pIC50 ( ... | - |
| HepG2 | IC50 | = | 25000.0 | nM | 4.6 | GSK_TB: The cytotoxicity against HepG2 cells expressed as IC50 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3637782 | Mycobacterium tuberculosis H37Rv | 3 |
| - | 10.6019/CHEMBL3637782 | No relevant target | 3 |
| - | 10.6019/CHEMBL3637782 | Mycobacterium tuberculosis variant bovis | 1 |
| - | 10.6019/CHEMBL3637782 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine