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Compound Detail

CHEMBL327803

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CC(C)c1ccc(SCCCSc2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327803
Phase Preclinical
Structure Type MOL
InChI Key RTNLRVGUFACTKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
5.34
ALogP
6
HBA
2
HBD
74.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28O4S2
MW 432.61
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.18

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1600.0 nM 5.8 Inhibit growth of KB cells by 50% 1732542

Literature References

PubMed DOI Target Context # Activities
1732542 10.1021/jm00080a010 P388 3
1732542 10.1021/jm00080a010 ADMET 1

Data from ChEMBL 36 via Core Engine