Compound Detail
CHEMBL3400652
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CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(NC(=O)c2ccncc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3400652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGKLGWRJYHBVHR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
6.55
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 270.0 | nM | 6.57 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv expressing L... | 25818768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25818768 | 10.1016/j.bmc.2015.03.041 | Mycobacterium tuberculosis | 7 |
| 25818768 | 10.1016/j.bmc.2015.03.041 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine