Compound Detail
CHEMBL2398661
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Basic Information
| ChEMBL ID | CHEMBL2398661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPQPYCILAYVQJH-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.46
ALogP
3
HBA
2
HBD
54.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.52
Ki 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL2150835 | IC50 | 5.52 | 4.81 | 3000.0 | 4 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL2150835 | Ki | 5.47 | 5.47 | 3400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of Francisella tularensis SCHU S4 FabI R96G mutant using CrCoA as sub... | 23815100 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | Ki | = | 3400.0 | nM | 5.47 | Competitive inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 ... | 23815100 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Francisella tularensis SCHU S4 FabI R96M mutant using CrCoA as sub... | 23815100 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of C-terminal His6-tagged wild type Francisella tularensis SCHU S4 Fa... | 23815100 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of Francisella tularensis SCHU S4 FabI F203L mutant using CrCoA as su... | 23815100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23815100 | 10.1021/jm4001242 | Enoyl-[acyl-carrier-protein] reductase [NADH] | 6 |
| 23815100 | 10.1021/jm4001242 | Unchecked | 4 |
| 23815100 | 10.1021/jm4001242 | ADMET | 2 |
| 23815100 | 10.1021/jm4001242 | Pseudomonas aeruginosa | 1 |
| 23815100 | 10.1021/jm4001242 | Escherichia coli | 1 |
| 23815100 | 10.1021/jm4001242 | No relevant target | 1 |
| 23815100 | 10.1021/jm4001242 | Staphylococcus aureus | 1 |
| 23815100 | 10.1021/jm4001242 | Francisella tularensis subsp. tularensis SCHU S4 | 1 |
| 23815100 | 10.1021/jm4001242 | Bacillus anthracis | 1 |
Data from ChEMBL 36 via Core Engine