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Compound Detail

CHEMBL395652

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Cc1cc(C)c(C(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395652
Phase Preclinical
Structure Type MOL
InChI Key WCDCASRNSNBIFI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.60
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 C20H22O2
MW 294.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.05

Activity Summary

Ki 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.39 5.39 4040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4040.0 nM 5.39 Inhibition of human intestinal carboxylesterase 17941623

Literature References

PubMed DOI Target Context # Activities
17941623 10.1021/jm0706867 Liver carboxylesterase 1 1
17941623 10.1021/jm0706867 Acetylcholinesterase 1
17941623 10.1021/jm0706867 Cholinesterase 1
17941623 10.1021/jm0706867 Unchecked 1

Data from ChEMBL 36 via Core Engine