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Compound Detail

CHEMBL192180

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O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192180
Phase Preclinical
Structure Type MOL
InChI Key QDCKVAZDINMMHO-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

244.7
MW (Da)
3.41
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.61
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 C14H9ClO2
MW 244.68
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.65

Activity Summary

Ki 14 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2623
 Ki 8.77 7.8225 1.7 4
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.27 7.5575 5.4 4
Cocaine esterase
CHEMBL3180
 Ki 7.74 7.445 18.2 4
Unchecked
CHEMBL612545
 Ki 7.74 7.68 18.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 1.7 nM 8.77 Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylu... 15828829
Liver carboxylesterase 1 Ki = 5.4 nM 8.27 Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methyl... 15828829
Cocaine esterase Ki = 18.2 nM 7.74 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... 15828829
Cocaine esterase Ki = 18.2 nM 7.74 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using o-N... 15828829
Unchecked Ki = 18.2 nM 7.74 Inhibition of human intestinal carboxylesterase 19062296
Liver carboxylesterase 1 Ki = 23.9 nM 7.62 Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophen... 15828829
Liver carboxylesterase 1 Ki = 23.9 nM 7.62 Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... 15828829
Unchecked Ki = 23.99 nM 7.62 Inhibition of rabbit carboxylesterase 19062296
Cocaine esterase Ki = 29.7 nM 7.53 Inhibition constant against human intestinal carboxylesterase 2 using 4-MUA (4-m... 15828829
Liver carboxylesterase 1 Ki = 47.4 nM 7.32 Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... 15828829
Liver carboxylesterase 1 Ki = 47.4 nM 7.32 Inhibition constant against human liver carboxylesterase 1 using o-NPA (nitrophe... 15828829
Liver carboxylesterase 1 Ki = 47.86 nM 7.32 Inhibition of human carboxylesterase 1 19062296
Liver carboxylesterase 1 Ki = 52.5 nM 7.28 Inhibition constant against rabbit liver carboxylesterase using CPT-11 15828829
Cocaine esterase Ki = 169.0 nM 6.77 Inhibition constant against human intestinal carboxylesterase 2 using CPT-11 15828829

Literature References

PubMed DOI Target Context # Activities
15828829 10.1021/jm049011j Liver carboxylesterase 1 7
15828829 10.1021/jm049011j Cocaine esterase 4
19062296 10.1016/j.bmc.2008.11.008 Unchecked 2
15828829 10.1021/jm049011j Acetylcholinesterase 1
15828829 10.1021/jm049011j 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

Data from ChEMBL 36 via Core Engine