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Compound Detail

CHEMBL5090649

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c1cc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(OCCCCCCCCN3CCCCCC3)cc2)ccc1OCCCCCCCCN1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090649
Phase Preclinical
Structure Type MOL
InChI Key XKAHDNVOMBMYCP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

751.2
MW (Da)
13.14
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H78N2O2
MW 751.20
Aromatic Rings 2
Heavy Atoms 55
NP-Likeness -0.30

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.57 5.57 2700.0 1
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human MCF7 cells measured by WST-1 assay -
Unchecked IC50 = 3400.0 nM 5.47 Antiproliferative activity against human DT-22 cells measured by WST-1 assay -

Data from ChEMBL 36 via Core Engine