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Compound Detail

CHEMBL193140

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Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193140
Phase Preclinical
Structure Type MOL
InChI Key UJARQLWFLLIFBN-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
3.37
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 C16H14O2
MW 238.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.70

Activity Summary

Ki 14 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cocaine esterase
CHEMBL3180
 Ki 8.49 8.0775 3.2 4
Unchecked
CHEMBL612545
 Ki 8.39 7.68 4.1 2
Liver carboxylesterase 1
CHEMBL2623
 Ki 8.36 7.23 4.4 4
Liver carboxylesterase 1
CHEMBL2265
 Ki 7.73 7.1825 18.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cocaine esterase Ki = 3.2 nM 8.49 Inhibition constant against human intestinal carboxylesterase 2 using 4-MUA (4-m... 15828829
Cocaine esterase Ki = 4.1 nM 8.39 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... 15828829
Cocaine esterase Ki = 4.1 nM 8.39 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using o-N... 15828829
Unchecked Ki = 4.074 nM 8.39 Inhibition of human intestinal carboxylesterase 19062296
Liver carboxylesterase 1 Ki = 4.4 nM 8.36 Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylu... 15828829
Liver carboxylesterase 1 Ki = 18.8 nM 7.73 Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methyl... 15828829
Cocaine esterase Ki = 91.9 nM 7.04 Inhibition constant against human intestinal carboxylesterase 2 using CPT-11 15828829
Liver carboxylesterase 1 Ki = 99.1 nM 7.0 Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... 15828829
Liver carboxylesterase 1 Ki = 99.1 nM 7.0 Inhibition constant against human liver carboxylesterase 1 using o-NPA (nitrophe... 15828829
Liver carboxylesterase 1 Ki = 100.0 nM 7.0 Inhibition of human carboxylesterase 1 19062296
Liver carboxylesterase 1 Ki = 108.0 nM 6.97 Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophen... 15828829
Liver carboxylesterase 1 Ki = 108.0 nM 6.97 Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... 15828829
Unchecked Ki = 107.15 nM 6.97 Inhibition of rabbit carboxylesterase 19062296
Liver carboxylesterase 1 Ki = 240.0 nM 6.62 Inhibition constant against rabbit liver carboxylesterase 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