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Compound Detail

CHEMBL2178284

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CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178284
Phase Preclinical
Structure Type MOL
InChI Key QUHARGDBJJUOEB-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
3.12
ALogP
3
HBA
2
HBD
72.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13F2NO3
MW 293.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.65

Activity Summary

IC50 5 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
CHEMBL3994
 IC50 7.92 7.92 12.0 3
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
CHEMBL1857
 IC50 7.24 7.24 58.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 18393.0 ng.hr.mL-1 Rattus norvegicus
AUC 23920.0 ng.hr.mL-1 Rattus norvegicus
AUC 27635.0 ng.hr.mL-1 Rattus norvegicus
AUC 20262.0 ng.hr.mL-1 Rattus norvegicus
AUC 105067.0 ng.hr.mL-1 Rattus norvegicus
AUC 13936.0 ng.hr.mL-1 Rattus norvegicus
CL 106.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 28900.0 ng/g Rattus norvegicus
Cmax 42100.0 ng/g Rattus norvegicus
Cmax 37800.0 ng/g Rattus norvegicus
Cmax 63000.0 ng/g Rattus norvegicus
Cmax 51700.0 ng/g Rattus norvegicus
Cmax 103795.14 nM Rattus norvegicus
T1/2 5.9 hr Rattus norvegicus
T1/2 5.0 hr Rattus norvegicus
T1/2 4.2 hr Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus
T1/2 9.2 hr Rattus norvegicus
T1/2 4.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI IC50 = 12.0 nM 7.92 Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-ac... 23092194
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI IC50 = 12.0 nM 7.92 Inhibition of Staphylococcus aureus FabI in the presence of NADH using crotonyl ... 32883635
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI IC50 = 12.0 nM 7.92 Inhibition of Staphylococcus aureus ATCC 29213 FabI in the presence of NADH usin... 32883635
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI IC50 = 58.0 nM 7.24 Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA a... 32883635
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI IC50 = 58.0 nM 7.24 Inhibition of Escherichia coli DH5alpha FabI in the presence of NADH using croto... 32883635

Literature References

PubMed DOI Target Context # Activities
23092194 10.1021/jm301113w Staphylococcus aureus 12
23092194 10.1021/jm301113w Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI 4
32883635 10.1016/j.ejmech.2020.112757 Staphylococcus aureus 4
23092194 10.1021/jm301113w Rattus norvegicus 4
23092194 10.1021/jm301113w Brain 3
23092194 10.1021/jm301113w No relevant target 3
23092194 10.1021/jm301113w Canis familiaris 3
23092194 10.1021/jm301113w Plasma 3
23092194 10.1021/jm301113w Liver 3
23092194 10.1021/jm301113w Kidney 3
23092194 10.1021/jm301113w Heart 3
23092194 10.1021/jm301113w Lung 3
32883635 10.1016/j.ejmech.2020.112757 Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
32883635 10.1016/j.ejmech.2020.112757 Enoyl-[acyl-carrier-protein] reductase [NADH] FabI 2
23092194 10.1021/jm301113w Escherichia coli 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
23092194 10.1021/jm301113w Neisseria meningitidis 1
23092194 10.1021/jm301113w Haemophilus influenzae 1

Data from ChEMBL 36 via Core Engine