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Compound Detail

CHEMBL330347

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CC(C)c1ccc(SCCSc2ccc(C(C)C)cc(=O)c2O)c(O)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL330347
Phase Preclinical
Structure Type MOL
InChI Key FNVRXTVHXQNXGY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
4.95
ALogP
6
HBA
2
HBD
74.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O4S2
MW 418.58
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.15

Activity Summary

IC50 2 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
FM3A
CHEMBL614297
 IC50 5.32 5.32 4800.0 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
FM3A IC50 = 4800.0 nM 5.32 Inhibit growth of FM3A cells by 50% 1732542

Literature References

PubMed DOI Target Context # Activities
1732542 10.1021/jm00080a010 P388 3
1732542 10.1021/jm00080a010 FM3A 2
1732542 10.1021/jm00080a010 ADMET 1

Data from ChEMBL 36 via Core Engine