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Compound Detail

CHEMBL192145

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C#CCCCn1c(Sc2cc(OC)ccc2Br)nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192145
Phase Preclinical
Structure Type MOL
InChI Key PZOOXEJSALVBGI-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
3.74
ALogP
7
HBA
1
HBD
78.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrN5OS
MW 418.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.09

Activity Summary

EC50 5 meas. best 7.16
IC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL4197
 EC50 7.16 7.16 70.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 EC50 6.89 5.205 130.0 4
SK-BR-3
CHEMBL613834
 IC50 5.96 5.96 1100.0 1
Heat shock protein HSP90
CHEMBL2095165
 IC50 5.84 5.84 1450.0 1
RPTEC
CHEMBL614883
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha EC50 = 70.0 nM 7.16 Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha 15828828
Heat shock protein HSP 90-alpha EC50 = 130.0 nM 6.89 Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells 15828828
SK-BR-3 IC50 = 1100.0 nM 5.96 Inhibitory concentration against SKBr3 cell line 15828828
Heat shock protein HSP90 IC50 = 1450.0 nM 5.84 Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells 15828828
RPTEC IC50 = 8100.0 nM 5.09 Inhibitory concentration of compound against human renal proximal tubular epithe... 15828828
Heat shock protein HSP 90-alpha EC50 = 14400.0 nM 4.84 Effective concentration of compound against heat shock protein HSP90 determined ... 15828828
Heat shock protein HSP 90-alpha EC50 = 27600.0 nM 4.56 Effective concentration of compound against heat shock protein HSP90 determined ... 15828828
Heat shock protein HSP 90-alpha EC50 = 29500.0 nM 4.53 Effective concentration of compound against heat shock protein HSP90 determined ... 15828828

Literature References

PubMed DOI Target Context # Activities
15828828 10.1021/jm049012b Heat shock protein HSP 90-alpha 8
15828828 10.1021/jm049012b RPTEC 2
15828828 10.1021/jm049012b Heat shock protein HSP90 1
15828828 10.1021/jm049012b SK-BR-3 1

Data from ChEMBL 36 via Core Engine