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Compound Detail

CHEMBL3939081

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COc1cc2c(cc1C(=O)NC1CCCCC1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939081
Phase Preclinical
Structure Type MOL
InChI Key YOMKNTFZIAHFOK-WRALFONMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.6
MW (Da)
4.76
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.77
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 C25H37NO3
MW 399.58
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.12

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.96 4.96 10860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 10860.0 nM 4.96 Antiproliferative activity against human T47D cells after 96 hrs by SRB assay 27187855

Literature References

PubMed DOI Target Context # Activities
27187855 10.1016/j.ejmech.2016.04.071 NON-PROTEIN TARGET 3

Data from ChEMBL 36 via Core Engine