Compound Detail
CHEMBL497740
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Basic Information
| ChEMBL ID | CHEMBL497740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOKWXGMNRWVQHX-VAWYXSNFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
306.3
MW (Da)
2.31
ALogP
3
HBA
0
HBD
71.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.41 | 5.325 | 3880.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 5.23 | 5.23 | 5920.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.17 | 5.17 | 6760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 3880.0 | nM | 5.41 | Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... | 20705367 |
| Mycobacterium tuberculosis | IC50 | = | 5800.0 | nM | 5.24 | Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 incub... | 27025343 |
| CCRF-CEM | IC50 | = | 5920.0 | nM | 5.23 | Growth inhibition of human CEM cells after 3 days | 19427790 |
| NON-PROTEIN TARGET | IC50 | = | 6760.0 | nM | 5.17 | Growth inhibition of human Molt4/C8 cells after 3 days | 19427790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19427790 | 10.1016/j.bmc.2009.04.021 | ADMET | 3 |
| 27025343 | 10.1016/j.bmcl.2016.03.066 | Mycobacterium tuberculosis | 3 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | NON-PROTEIN TARGET | 2 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | CCRF-CEM | 2 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | ATP-dependent translocase ABCB1 | 2 |
| 20705367 | 10.1016/j.ejmech.2010.07.030 | Mycobacterium tuberculosis | 2 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HL-60 | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HSC-2 | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HSC-3 | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HSC-4 | 1 |
Data from ChEMBL 36 via Core Engine