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Compound Detail

CHEMBL189886

BENZIL
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O=C(C(=O)c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189886
Name BENZIL
Phase Preclinical
Structure Type MOL
InChI Key WURBFLDFSFBTLW-UHFFFAOYSA-N
6
Targets
36
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
2.75
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H10O2
MW 210.23
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.22

Activity Summary

Ki 26 meas. best 8.16
IC50 10 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.16 7.4522 6.9 9
Liver carboxylesterase 1
CHEMBL2623
 Ki 7.87 7.114 13.6 5
Cocaine esterase
CHEMBL3180
 Ki 7.83 7.5133 14.7 9
Unchecked
CHEMBL612545
 Ki 7.83 7.27 14.8 3
Unchecked
CHEMBL612545
 IC50 7.72 7.63 19.0 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 7.57 7.1233 27.0 3
Cocaine esterase
CHEMBL3180
 IC50 7.42 7.39 38.0 2
Liver carboxylesterase
CHEMBL3383
 IC50 6.43 6.255 370.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.64 4.64 22900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 6.9 nM 8.16 Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methyl... 15828829
Liver carboxylesterase 1 Ki = 13.6 nM 7.87 Inhibition constant against rabbit liver carboxylesterase using 4-MUA (4-methylu... 15828829
Unchecked Ki = 14.79 nM 7.83 Inhibition of human intestinal carboxylesterase 19062296
Cocaine esterase Ki = 14.7 nM 7.83 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using o-N... 15828829
Cocaine esterase Ki = 14.7 nM 7.83 Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nit... 15828829
Cocaine esterase Ki = 14.7 nM 7.83 Inhibition constant against human intestinal carboxylesterase (hiCE) expressed i... 16107154
Cocaine esterase Ki = 15.0 nM 7.82 Inhibition of human iCE using o-NPA as substrate by spectrophotometric assay 23286284
Liver carboxylesterase 1 Ki = 15.0 nM 7.82 Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as subst... 21733699
Cocaine esterase Ki = 15.1 nM 7.82 Inhibition of human intestinal carboxylesterase 17399985
Unchecked IC50 = 19.0 nM 7.72 Inhibition of rabbit liver carboxylesterase after 5 mins 18023188
Cocaine esterase Ki = 24.0 nM 7.62 Inhibition constant against human intestinal carboxylesterase 2 using 4-MUA (4-m... 15828829
Liver carboxylesterase 1 IC50 = 27.0 nM 7.57 Inhibition of human recombinant carboxylesterase 1 after 5 mins 18023188
Unchecked IC50 = 29.0 nM 7.54 Inhibition of rabbit liver carboxylesterase after 15 mins 18023188
Cocaine esterase IC50 = 38.0 nM 7.42 Inhibition of human recombinant carboxylesterase 2 after 5 mins 18023188
Liver carboxylesterase 1 IC50 = 43.0 nM 7.37 Inhibition of human recombinant carboxylesterase 1 after 15 mins 18023188
Cocaine esterase IC50 = 44.0 nM 7.36 Inhibition of human recombinant carboxylesterase 2 after 15 mins 18023188
Liver carboxylesterase 1 Ki = 45.1 nM 7.35 Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf2... 16107154
Liver carboxylesterase 1 Ki = 45.1 nM 7.35 Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophe... 15828829
Liver carboxylesterase 1 Ki = 45.1 nM 7.35 Inhibition constant against human liver carboxylesterase 1 using o-NPA (nitrophe... 15828829
Liver carboxylesterase 1 Ki = 45.1 nM 7.35 Inhibition of human carboxylesterase 1 17399985

Literature References

PubMed DOI Target Context # Activities
15828829 10.1021/jm049011j Liver carboxylesterase 1 7
15828829 10.1021/jm049011j Cocaine esterase 4
21733699 10.1016/j.bmc.2011.06.012 Cocaine esterase 4
16107154 10.1021/jm0504196 Liver carboxylesterase 1 2
21733699 10.1016/j.bmc.2011.06.012 Liver carboxylesterase 1 2
19062296 10.1016/j.bmc.2008.11.008 Unchecked 2
18023188 10.1016/j.bmc.2007.10.081 Fatty-acid amide hydrolase 1 2
18023188 10.1016/j.bmc.2007.10.081 Unchecked 2
18023188 10.1016/j.bmc.2007.10.081 Liver carboxylesterase 2
18023188 10.1016/j.bmc.2007.10.081 Cocaine esterase 2
18023188 10.1016/j.bmc.2007.10.081 Liver carboxylesterase 1 2
23286284 10.1021/np300628a Cocaine esterase 2
30351923 10.1021/acs.jnatprod.8b00378 Liver carboxylesterase 1 2
21733699 10.1016/j.bmc.2011.06.012 NON-PROTEIN TARGET 2
16107154 10.1021/jm0504196 Acetylcholinesterase 2
17399985 10.1016/j.bmc.2007.03.012 Cholinesterase 1
17941623 10.1021/jm0706867 Acetylcholinesterase 1
17399985 10.1016/j.bmc.2007.03.012 Acetylcholinesterase 1
30351923 10.1021/acs.jnatprod.8b00378 Unchecked 1
15828829 10.1021/jm049011j Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine