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Compound Detail

CHEMBL4168555

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COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)CCl)c3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168555
Phase Preclinical
Structure Type MOL
InChI Key BBKVKTVBKVPQTH-SXSPYAJSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

406.0
MW (Da)
5.17
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32ClNO3
MW 405.97
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.09

Activity Summary

IC50 3 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.29 4.29 51600.0 1
SK-OV-3
CHEMBL614925
 IC50 4.16 4.16 69700.0 1
PC-3
CHEMBL390
 IC50 4.15 4.15 71200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 51600.0 nM 4.29 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28759877
SK-OV-3 IC50 = 69700.0 nM 4.16 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... 28759877
PC-3 IC50 = 71200.0 nM 4.15 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28759877

Literature References

PubMed DOI Target Context # Activities
28759877 10.1016/j.ejmech.2017.07.049 MDA-MB-231 1
28759877 10.1016/j.ejmech.2017.07.049 PC-3 1
28759877 10.1016/j.ejmech.2017.07.049 SK-OV-3 1
28759877 10.1016/j.ejmech.2017.07.049 MCF7 1

Data from ChEMBL 36 via Core Engine