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Compound Detail

CHEMBL6004349

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CCc1cc(=O)c(Oc2ccccc2C)cn1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6004349
Phase Preclinical
Structure Type MOL
InChI Key WHDZGHWLDAWSKU-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
3.05
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17NO2
MW 243.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.54

Activity Summary

Ki 4 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
CHEMBL3994
 Ki 8.57 8.1975 2.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 2.7 nM 8.57 Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preinc... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 7.0 nM 8.15 Jump dilution assay: 10 μM saFabI, 15 μM inhibitor, and 500 μM NADPH were preinc... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 8.5 nM 8.07 Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Va... -
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI Ki = 10.1 nM 8.0 Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Va... -

Data from ChEMBL 36 via Core Engine