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Compound Detail

CHEMBL5084668

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CCN(CC)CCCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084668
Phase Preclinical
Structure Type MOL
InChI Key IWRKJRILDZARRV-KARKAFJISA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
0
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
7.93
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H45NO2
MW 487.73
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6486.81 ng.hr.mL-1 Mus musculus
AUC 2731.29 ng.hr.mL-1 Mus musculus
T1/2 22.5 hr Mus musculus
T1/2 15.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human MCF7 cells measured by WST-1 assay -
Unchecked IC50 = 2000.0 nM 5.7 Antiproliferative activity against human DT-22 cells measured by WST-1 assay -

Data from ChEMBL 36 via Core Engine