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Compound Detail

CHEMBL192139

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

Basic Information

ChEMBL ID CHEMBL192139
Phase Preclinical
Structure Type MOL
InChI Key XMAWUPHYEABFDR-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

279.1
MW (Da)
4.06
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.63
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 C14H8Cl2O2
MW 279.12
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.52

Activity Summary

Ki 12 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2623
 Ki 8.89 8.075 1.3 4
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.8 7.4267 1.6 3
Unchecked
CHEMBL612545
 Ki 8.02 7.495 9.6 2
Cocaine esterase
CHEMBL3180
 Ki 7.56 7.1667 27.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 1.3 nM 8.89 Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylu... 15828829
Liver carboxylesterase 1 Ki = 1.6 nM 8.8 Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methyl... 15828829
Liver carboxylesterase 1 Ki = 9.5 nM 8.02 Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophen... 15828829
Liver carboxylesterase 1 Ki = 9.5 nM 8.02 Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... 15828829
Unchecked Ki = 9.55 nM 8.02 Inhibition of rabbit carboxylesterase 19062296
Cocaine esterase Ki = 27.5 nM 7.56 Inhibition constant against human intestinal carboxylesterase 2 using 4-MUA (4-m... 15828829
Liver carboxylesterase 1 Ki = 43.0 nM 7.37 Inhibition constant against rabbit liver carboxylesterase using CPT-11 15828829
Cocaine esterase Ki = 106.0 nM 6.97 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... 15828829
Cocaine esterase Ki = 106.0 nM 6.97 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using o-N... 15828829
Unchecked Ki = 107.15 nM 6.97 Inhibition of human intestinal carboxylesterase 19062296
Liver carboxylesterase 1 Ki = 182.0 nM 6.74 Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... 15828829
Liver carboxylesterase 1 Ki = 181.97 nM 6.74 Inhibition of human carboxylesterase 1 19062296

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
- 10.6019/CHEMBL4495565 SARS-CoV-2 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
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine