Compound Detail
CHEMBL3612967
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CCc1nn2ccc(Cl)cc2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3612967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKBXPTKBRLBEQM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.0
MW (Da)
6.76
ALogP
5
HBA
1
HBD
58.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 7.5 | 7.5 | 31.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 31.3 | nM | 7.5 | Antitubercular activity against fluorescent reporter strain of Mycobacterium tub... | 26191372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191372 | 10.1021/acsmedchemlett.5b00176 | Mycobacterium tuberculosis | 10 |
| 26191372 | 10.1021/acsmedchemlett.5b00176 | Vero | 1 |
Data from ChEMBL 36 via Core Engine