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Compound Detail

CHEMBL1098280

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CCC(C)SSC(=S)N(CC)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098280
Phase Preclinical
Structure Type MOL
InChI Key PEUWXUAQMIISOU-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

237.5
MW (Da)
3.79
ALogP
3
HBA
0
HBD
3.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H19NS3
MW 237.46
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.64

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.35 6.35 450.0 1
MDA-MB-231
CHEMBL400
 IC50 5.68 5.45 2100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 200.0 nM 6.7 Antiproliferative activity against human T47D cells expressing BCA2 and estrogen... 20222671
MCF7 IC50 = 450.0 nM 6.35 Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... 20222671
MDA-MB-231 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... 20222671
MDA-MB-231 IC50 = 6000.0 nM 5.22 Antiproliferative activity against BCA2 and ER deficient human MDA-MB-231 cells ... 20222671

Literature References

PubMed DOI Target Context # Activities
20222671 10.1021/jm901757t MDA-MB-231 2
20222671 10.1021/jm901757t MCF7 1
20222671 10.1021/jm901757t T47D 1
20222671 10.1021/jm901757t ADMET 1

Data from ChEMBL 36 via Core Engine