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Compound Detail

CHEMBL415775

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Nc1[nH]cnc2nc(Sc3cc(C(F)(F)F)ccc3Cl)nc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415775
Phase Preclinical
Structure Type MOL
InChI Key PWFXJXJBXGXQCC-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.7
MW (Da)
3.71
ALogP
5
HBA
2
HBD
80.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7ClF3N5S
MW 345.74
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.58

Activity Summary

IC50 2 meas.
EC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL4197
 EC50 4.04 4.04 90700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha EC50 = 90700.0 nM 4.04 Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha 15828828

Literature References

PubMed DOI Target Context # Activities
15828828 10.1021/jm049012b Heat shock protein HSP 90-alpha 1
15828828 10.1021/jm049012b Heat shock protein HSP90 1
15828828 10.1021/jm049012b SK-BR-3 1

Data from ChEMBL 36 via Core Engine