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Compound Detail

CHEMBL4279242

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

Basic Information

ChEMBL ID CHEMBL4279242
Phase Preclinical
Structure Type MOL
InChI Key ZEGVCPFTIGQQTB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
5.23
ALogP
6
HBA
2
HBD
97.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40N2O5S
MW 540.73
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.95

Activity Summary

IC50 3 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.01 5.01 9850.0 1
BXPC-3
CHEMBL614530
 IC50 4.74 4.74 18280.0 1
MCF7
CHEMBL387
 IC50 4.68 4.68 20650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 9850.0 nM 5.01 Antiproliferative activity against human PC3 cells after 24 hrs by MTT assay 30193216
BXPC-3 IC50 = 18280.0 nM 4.74 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
MCF7 IC50 = 20650.0 nM 4.68 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