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Compound Detail

CHEMBL193229

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O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193229
Phase Preclinical
Structure Type MOL
InChI Key ZDXXQKFXZDPNLI-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

282.2
MW (Da)
3.31
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H6F4O2
MW 282.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

Ki 11 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2623
 Ki 7.76 7.76 17.5 1
Unchecked
CHEMBL612545
 Ki 7.76 7.6767 17.4 3
Cocaine esterase
CHEMBL3180
 Ki 7.64 7.5933 23.0 3
Liver carboxylesterase 1
CHEMBL2265
 Ki 7.13 7.1 73.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 17.5 nM 7.76 Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... 15828829
Unchecked Ki = 17.38 nM 7.76 Inhibition of rabbit carboxylesterase 19062296
Unchecked Ki = 22.8 nM 7.64 Inhibition of rabbit carboxylesterase 17399985
Cocaine esterase Ki = 23.0 nM 7.64 Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay 23286284
Cocaine esterase Ki = 23.4 nM 7.63 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... 15828829
Unchecked Ki = 23.44 nM 7.63 Inhibition of human intestinal carboxylesterase 19062296
Cocaine esterase Ki = 30.6 nM 7.51 Inhibition of human intestinal carboxylesterase 17399985
Liver carboxylesterase 1 Ki = 73.5 nM 7.13 Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... 15828829
Liver carboxylesterase 1 Ki = 74.13 nM 7.13 Inhibition of human carboxylesterase 1 19062296
Liver carboxylesterase 1 Ki = 74.0 nM 7.13 Inhibition of human CE1 using o-NPA as substrate by spectrophotometric assay 23286284
Liver carboxylesterase 1 Ki = 97.2 nM 7.01 Inhibition of human carboxylesterase 1 17399985

Literature References

PubMed DOI Target Context # Activities
15828829 10.1021/jm049011j Liver carboxylesterase 1 2
19062296 10.1016/j.bmc.2008.11.008 Unchecked 2
15828829 10.1021/jm049011j Cocaine esterase 1
15828829 10.1021/jm049011j Acetylcholinesterase 1
15828829 10.1021/jm049011j Cholinesterase 1
17399985 10.1016/j.bmc.2007.03.012 Cocaine esterase 1
17399985 10.1016/j.bmc.2007.03.012 Liver carboxylesterase 1 1
17399985 10.1016/j.bmc.2007.03.012 Unchecked 1
17399985 10.1016/j.bmc.2007.03.012 Acetylcholinesterase 1
17399985 10.1016/j.bmc.2007.03.012 Cholinesterase 1
19062296 10.1016/j.bmc.2008.11.008 No relevant target 1
19062296 10.1016/j.bmc.2008.11.008 Liver carboxylesterase 1 1
23286284 10.1021/np300628a Cocaine esterase 1
23286284 10.1021/np300628a Liver carboxylesterase 1 1

Data from ChEMBL 36 via Core Engine