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Compound Detail

CHEMBL4284184

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CCn1c(C(=O)N[C@@H](CO)CCCO)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284184
Phase Preclinical
Structure Type MOL
InChI Key XHFYVFNAPINZDW-RUZDIDTESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

570.8
MW (Da)
4.60
ALogP
7
HBA
3
HBD
117.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H42N2O6S
MW 570.75
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.87 4.87 13430.0 1
BXPC-3
CHEMBL614530
 IC50 4.78 4.78 16440.0 1
MCF7
CHEMBL387
 IC50 4.53 4.53 29570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 13430.0 nM 4.87 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 30193216
BXPC-3 IC50 = 16440.0 nM 4.78 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
MCF7 IC50 = 29570.0 nM 4.53 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 30193216

Literature References

PubMed DOI Target Context # Activities
30193216 10.1016/j.ejmech.2018.08.085 BXPC-3 1
30193216 10.1016/j.ejmech.2018.08.085 MCF7 1
30193216 10.1016/j.ejmech.2018.08.085 PC-3 1
30193216 10.1016/j.ejmech.2018.08.085 Vitamin D3 receptor 1

Data from ChEMBL 36 via Core Engine