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Compound Detail

CHEMBL5075737

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Clc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCN3CCCCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075737
Phase Preclinical
Structure Type MOL
InChI Key XAZCNUXNXLBNIE-KNWKATPGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

532.2
MW (Da)
9.41
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H46ClNO
MW 532.21
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human MCF7 cells measured by WST-1 assay -

Data from ChEMBL 36 via Core Engine