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Compound Detail

CHEMBL4068950

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C=C1C(=C(SC)SC)CC[C@]2(CO)c3ccc(C(C)C)c(OC)c3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068950
Phase Preclinical
Structure Type MOL
InChI Key CXWLGWUWMZVPJN-WMZHIEFXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
5.90
ALogP
4
HBA
1
HBD
29.5
PSA (Ų)
0.66
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32O2S2
MW 404.64
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.47

Activity Summary

IC50 3 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 4.48 4.48 32880.0 1
PC-3
CHEMBL390
 IC50 4.3 4.3 50130.0 1
A549
CHEMBL392
 IC50 4.27 4.27 53770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 32880.0 nM 4.48 Cytotoxic activity against human SKOV3 cells assessed as reduction in cell viabi... 28011223
PC-3 IC50 = 50130.0 nM 4.3 Cytotoxic activity against human PC3 cells assessed as reduction in cell viabili... 28011223
A549 IC50 = 53770.0 nM 4.27 Cytotoxic activity against human A549 cells assessed as reduction in cell viabil... 28011223

Literature References

PubMed DOI Target Context # Activities
28011223 10.1016/j.bmcl.2016.12.032 SK-OV-3 1
28011223 10.1016/j.bmcl.2016.12.032 PC-3 1
28011223 10.1016/j.bmcl.2016.12.032 A549 1

Data from ChEMBL 36 via Core Engine