Compound Detail
CHEMBL5277493
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C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12
Basic Information
| ChEMBL ID | CHEMBL5277493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTJJJLSLKZFEPJ-LICLKQGHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
2.35
ALogP
6
HBA
3
HBD
110.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] FabI CHEMBL1857 | IC50 | 4.48 | 4.48 | 33200.0 | 1 |
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI CHEMBL3994 | IC50 | 4.4 | 4.4 | 40100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] FabI | IC50 | = | 33200.0 | nM | 4.48 | Inhibition of Escherichia coli DH5alpha FabI in the presence of NADH using croto... | 32883635 |
| Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | IC50 | = | 40100.0 | nM | 4.4 | Inhibition of Staphylococcus aureus FabI assessed as inhibition at 10 uM | 32883635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32883635 | 10.1016/j.ejmech.2020.112757 | Enoyl-[acyl-carrier-protein] reductase [NADH] FabI | 1 |
| 32883635 | 10.1016/j.ejmech.2020.112757 | Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI | 1 |
Data from ChEMBL 36 via Core Engine