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Compound Detail

CHEMBL575843

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COc1ccc(-c2nc(-c3ccccc3F)oc2Sc2nc3ccccc3s2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575843
Phase Preclinical
Structure Type MOL
InChI Key PJUMPOPUQYKBRD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
6.93
ALogP
8
HBA
0
HBD
66.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19FN2O4S2
MW 494.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 8.52 8.52 3.0 1
A-431
CHEMBL614069
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 3.0 nM 8.52 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 19423198
A-431 IC50 = 3.1 nM 8.51 Antiproliferative activity against human A431 cells after 48 hrs by MTT assay 19423198

Literature References

PubMed DOI Target Context # Activities
19423198 10.1016/j.ejmech.2009.04.019 A-431 1
19423198 10.1016/j.ejmech.2009.04.019 PC-3 1

Data from ChEMBL 36 via Core Engine