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Compound Detail

CHEMBL575622

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COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)oc2Sc2nnc(C)s2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL575622
Phase Preclinical
Structure Type MOL
InChI Key QTOXAFUOHXHXRV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

509.5
MW (Da)
6.36
ALogP
9
HBA
0
HBD
79.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3N3O4S2
MW 509.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.66 7.66 22.0 1
A-431
CHEMBL614069
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 22.0 nM 7.66 Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay 19423198
A-431 IC50 = 25.0 nM 7.6 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 PC-3 1
19423198 10.1016/j.ejmech.2009.04.019 A-431 1

Data from ChEMBL 36 via Core Engine