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Compound Detail

CHEMBL5742155

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CCc1ccc(Oc2ccccc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5742155
Phase Preclinical
Structure Type MOL
InChI Key XZOPHRPAUNJURP-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
3.75
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14O2
MW 214.26
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.01

Activity Summary

Ki 6 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
CHEMBL3994
 Ki 10.05 8.555 0.1 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 0.09 nM 10.05 Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preinc... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 0.2 nM 9.7 Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preinc... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 0.2 nM 9.7 Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preinc... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 32.2 nM 7.49 Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Va... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 33.6 nM 7.47 Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Va... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 121.0 nM 6.92 Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Va... -

Data from ChEMBL 36 via Core Engine