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Compound Detail

CHEMBL362996

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O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362996
Phase Preclinical
Structure Type MOL
InChI Key FUEGWHHUYNHBNI-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.82
ALogP
4
HBA
0
HBD
68.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14O4
MW 342.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.17

Activity Summary

Ki 14 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.68 8.245 2.1 4
Liver carboxylesterase 1
CHEMBL2623
 Ki 8.68 8.2375 2.1 4
Cocaine esterase
CHEMBL3180
 Ki 8.25 7.98 5.6 4
Unchecked
CHEMBL612545
 Ki 8.25 8.23 5.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 2.1 nM 8.68 Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylu... 15828829
Liver carboxylesterase 1 Ki = 2.1 nM 8.68 Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methyl... 15828829
Cocaine esterase Ki = 5.6 nM 8.25 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using o-N... 15828829
Cocaine esterase Ki = 5.6 nM 8.25 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... 15828829
Unchecked Ki = 5.623 nM 8.25 Inhibition of human intestinal carboxylesterase 19062296
Liver carboxylesterase 1 Ki = 6.1 nM 8.21 Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophen... 15828829
Liver carboxylesterase 1 Ki = 6.1 nM 8.21 Inhibition constant against rabbit liver carboxylesterase (rCE) using nitropheny... 15828829
Unchecked Ki = 6.166 nM 8.21 Inhibition of rabbit carboxylesterase 19062296
Liver carboxylesterase 1 Ki = 8.0 nM 8.1 Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... 15828829
Liver carboxylesterase 1 Ki = 8.0 nM 8.1 Inhibition constant against human liver carboxylesterase 1 using o-NPA (nitrophe... 15828829
Liver carboxylesterase 1 Ki = 7.943 nM 8.1 Inhibition of human carboxylesterase 1 19062296
Cocaine esterase Ki = 9.8 nM 8.01 Inhibition constant against human intestinal carboxylesterase 2 using 4-MUA (4-m... 15828829
Liver carboxylesterase 1 Ki = 14.1 nM 7.85 Inhibition constant against rabbit liver carboxylesterase using CPT-11 15828829
Cocaine esterase Ki = 39.1 nM 7.41 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
17941623 10.1021/jm0706867 Acetylcholinesterase 1
17941623 10.1021/jm0706867 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