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Compound Detail

CHEMBL192062

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C#CCCCn1c(Sc2cc(OC)ccc2Cl)nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192062
Phase Preclinical
Structure Type MOL
InChI Key ZODASEFDXYBTCV-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.9
MW (Da)
3.64
ALogP
7
HBA
1
HBD
78.8
PSA (Ų)
0.52
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 C17H16ClN5OS
MW 373.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.26

Activity Summary

EC50 5 meas. best 6.7
IC50 3 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL4197
 EC50 6.7 6.7 200.0 1
Heat shock protein HSP 90-alpha
CHEMBL3880
 EC50 6.51 5.15 310.0 4
SK-BR-3
CHEMBL613834
 IC50 5.5 5.5 3200.0 1
Heat shock protein HSP90
CHEMBL2095165
 IC50 5.46 5.46 3500.0 1
RPTEC
CHEMBL614883
 IC50 4.54 4.54 28700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-alpha EC50 = 200.0 nM 6.7 Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha 15828828
Heat shock protein HSP 90-alpha EC50 = 310.0 nM 6.51 Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells 15828828
SK-BR-3 IC50 = 3200.0 nM 5.5 Inhibitory concentration against SKBr3 cell line 15828828
Heat shock protein HSP90 IC50 = 3500.0 nM 5.46 Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells 15828828
Heat shock protein HSP 90-alpha EC50 = 9600.0 nM 5.02 Effective concentration of compound against heat shock protein HSP90 determined ... 15828828
Heat shock protein HSP 90-alpha EC50 = 18900.0 nM 4.72 Effective concentration of compound against heat shock protein HSP90 determined ... 15828828
RPTEC IC50 = 28700.0 nM 4.54 Inhibitory concentration of compound against human renal proximal tubular epithe... 15828828
Heat shock protein HSP 90-alpha EC50 = 44900.0 nM 4.35 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