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Compound Detail

CHEMBL4293311

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

Basic Information

ChEMBL ID CHEMBL4293311
Phase Preclinical
Structure Type MOL
InChI Key KQRHIXLJHPRHFC-SANMLTNESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

554.8
MW (Da)
5.48
ALogP
6
HBA
2
HBD
97.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H42N2O5S
MW 554.75
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.77

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.97 4.97 10610.0 1
BXPC-3
CHEMBL614530
 IC50 4.88 4.88 13150.0 1
MCF7
CHEMBL387
 IC50 4.72 4.72 18820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 10610.0 nM 4.97 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 30193216
BXPC-3 IC50 = 13150.0 nM 4.88 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
MCF7 IC50 = 18820.0 nM 4.72 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