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Compound Detail

CHEMBL365920

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COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365920
Phase Preclinical
Structure Type MOL
InChI Key ZJSFARJDRDWAHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

497.5
MW (Da)
2.76
ALogP
8
HBA
1
HBD
110.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N5O4S
MW 497.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.49

Activity Summary

IC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 27000.0 nM 4.57 Inhibition of prostate cancer (PC-3) cell proliferation 15317457

Literature References

PubMed DOI Target Context # Activities
15317457 10.1021/jm049752k PC-3 1

Data from ChEMBL 36 via Core Engine