Compound Detail
CHEMBL3360252
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Basic Information
| ChEMBL ID | CHEMBL3360252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPZKERMNVCALKE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
13
PK Parameters
8
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
5.18
ALogP
3
HBA
1
HBD
53.2
PSA (Ų)
0.72
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 11.0
IC50 1 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI CHEMBL3994 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | IC50 | 6.63 | 6.63 | 235.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 640.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1770.0 | ng.hr.mL-1 | Mus musculus |
| CL | 438.8 | ml/hr | Mus musculus |
| Cmax | 2843.79 | nM | Mus musculus |
| Cmax | 947.93 | nM | Mus musculus |
| F | 69.0 | % | Mus musculus |
| MRT | 0.65 | hr | Mus musculus |
| MRT | 6.47 | hr | Mus musculus |
| T1/2 | 1.01 | hr | Mus musculus |
| T1/2 | 6.17 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
| Vz | 704.1 | ml | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | Ki | = | 0.01 | nM | 11.0 | Inhibition of Staphylococcus aureus enoyl ACP reductase | 25217335 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | Ki | = | 2.14 | nM | 8.67 | Inhibition of Mycobacterium tuberculosis InhA | 29407960 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 235.6 | nM | 6.63 | Inhibition of Mycobacterium tuberculosis InhA | 29407960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25217335 | 10.1016/j.ejmech.2014.09.008 | Mus musculus | 14 |
| 25217335 | 10.1016/j.ejmech.2014.09.008 | Staphylococcus aureus | 4 |
| 29407960 | 10.1016/j.ejmech.2018.01.047 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 3 |
| 25217335 | 10.1016/j.ejmech.2014.09.008 | Unchecked | 2 |
| 25217335 | 10.1016/j.ejmech.2014.09.008 | Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | 1 |
| 29407960 | 10.1016/j.ejmech.2018.01.047 | Mycobacterium tuberculosis | 1 |
| 29549838 | 10.1016/j.ejmech.2018.03.020 | Mycobacterium tuberculosis | 1 |
| 29549838 | 10.1016/j.ejmech.2018.03.020 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
Data from ChEMBL 36 via Core Engine