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Compound Detail

CHEMBL4106762

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CC1(C)CC[C@@]2(CCC3C4CCc5cc(C(N)=O)ccc5C4CC[C@]32C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4106762
Phase Preclinical
Structure Type MOL
InChI Key YVAJWBACBRSVPR-MHHCKCGGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.74
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H33NO3
MW 395.54
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.43

Activity Summary

Ki 1 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C3
CHEMBL4681
 Ki 8.16 8.16 6.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C3 Ki = 6.9 nM 8.16 Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... -

Data from ChEMBL 36 via Core Engine