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Compound Detail

CHEMBL4289933

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CCn1c(C(=O)NC2(CO)CC2)ccc1C(CC)(CC)c1ccc(OCS(=O)(=O)c2ccccc2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289933
Phase Preclinical
Structure Type MOL
InChI Key GDMZRQRGGWXUQC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
4.99
ALogP
6
HBA
2
HBD
97.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38N2O5S
MW 538.71
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.70

Activity Summary

IC50 3 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.45 5.45 3560.0 1
MCF7
CHEMBL387
 IC50 4.54 4.54 28840.0 1
BXPC-3
CHEMBL614530
 IC50 4.34 4.34 45390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 3560.0 nM 5.45 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 30193216
MCF7 IC50 = 28840.0 nM 4.54 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 30193216
BXPC-3 IC50 = 45390.0 nM 4.34 Antiproliferative activity against human BxPC3 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