Compound Detail
CHEMBL404983
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Basic Information
| ChEMBL ID | CHEMBL404983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCPQCSKZPKBKGX-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
5.27
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.65
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.25
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] | Ki | = | 1.0 | nM | 9.0 | Inhibition of Mycobacterium tuberculosis H37RV InhA | 18457948 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA | 18457948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18457948 | 10.1016/j.bmcl.2008.04.038 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 2 |
| 18457948 | 10.1016/j.bmcl.2008.04.038 | Mycobacterium tuberculosis | 1 |
| - | 10.1007/s00044-010-9518-8 | No relevant target | 1 |
| - | 10.1007/s00044-010-9518-8 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
Data from ChEMBL 36 via Core Engine