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Compound Detail

CHEMBL206457

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Cc1cc(C)c2c(c1)C(O)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206457
Phase Preclinical
Structure Type MOL
InChI Key RIRIMDYRPXOLHI-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

176.3
MW (Da)
2.67
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16O
MW 176.26
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.70

Activity Summary

Ki 4 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-glucuronosyltransferase 2B17
CHEMBL4978
 Ki 4.24 4.24 57800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UDP-glucuronosyltransferase 2B17 Ki = 57800.0 nM 4.24 Competitive inhibition of UGT2B17-catalyzed scopoletin glucuronidation 16509597

Literature References

PubMed DOI Target Context # Activities
16509597 10.1021/jm051142c UDP-glucuronosyltransferase 2B7 2
16509597 10.1021/jm051142c UDP-glucuronosyltransferase 2B17 2

Data from ChEMBL 36 via Core Engine