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Compound Detail

CHEMBL4282485

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CCN(CC)CCNC(=O)c1cc(C(CC)(CC)c2ccc(OCS(C)(=O)=O)c(C)c2)cn1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282485
Phase Preclinical
Structure Type MOL
InChI Key GSCSRXKPAZDMDT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.7
MW (Da)
4.38
ALogP
6
HBA
1
HBD
80.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H43N3O4S
MW 505.73
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.14

Activity Summary

IC50 3 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.79 4.79 16290.0 1
BXPC-3
CHEMBL614530
 IC50 4.52 4.52 30390.0 1
PC-3
CHEMBL390
 IC50 4.44 4.44 36570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 16290.0 nM 4.79 Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay 30193216
BXPC-3 IC50 = 30390.0 nM 4.52 Antiproliferative activity against human BxPC3 cells after 24 hrs by MTT assay 30193216
PC-3 IC50 = 36570.0 nM 4.44 Antiproliferative activity against human PC3 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