Compound Detail
CHEMBL2311561
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NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@H]1C(=O)c1ccncc1
Basic Information
| ChEMBL ID | CHEMBL2311561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZPCDCKLGMEXOS-MXUAFQDZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
770.5
MW (Da)
-2.18
ALogP
20
HBA
8
HBD
347.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | Ki | 9.12 | 9.12 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] | Ki | = | 0.75 | nM | 9.12 | Inhibition of Mycobacterium tuberculosis InhA | 23314046 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | Ki | = | 0.75 | nM | 9.12 | Inhibition of wild type Mycobacterium tuberculosis inhA | 24107081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23314046 | 10.1016/j.ejmech.2012.12.012 | Escherichia coli | 2 |
| 23314046 | 10.1016/j.ejmech.2012.12.012 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
| 24107081 | 10.1021/jm4012033 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
Data from ChEMBL 36 via Core Engine