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Compound Detail

CHEMBL377482

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C#CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377482
Phase Preclinical
Structure Type MOL
InChI Key WGCZSSWSEAXTCL-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.2
MW (Da)
2.89
ALogP
7
HBA
1
HBD
88.1
PSA (Ų)
0.26
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 C18H15FIN5O2
MW 479.25
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.72

Activity Summary

IC50 5 meas. best 7.05
EC50 3 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-alpha
CHEMBL3880
 EC50 7.65 7.65 22.3 1
Heat shock protein HSP 90-beta
CHEMBL4303
 EC50 7.65 7.635 22.3 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.05 7.05 90.0 1
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 7.05 7.05 90.0 1
SK-BR-3
CHEMBL613834
 IC50 7.05 7.05 90.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.82 6.785 150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-beta EC50 = 22.3 nM 7.65 Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line 16392823
Heat shock protein HSP 90-alpha EC50 = 22.3 nM 7.65 biochemical assay: The biochemical assay tests competitive binding of compounds ... -
Heat shock protein HSP 90-beta EC50 = 23.7 nM 7.62 Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line 16392823
SK-BR-3 IC50 = 90.0 nM 7.05 Growth inhibition in human breast cancer SKBr3 cell line using SRB 16392823
Heat shock protein HSP 90-beta IC50 = 90.0 nM 7.05 Inhibition of Her2 degradation in human breast cancer SKBr3 cell line 16392823
Receptor tyrosine-protein kinase erbB-2 IC50 = 90.0 nM 7.05 biochemical assay: The biochemical assay tests competitive binding of compounds ... -
MDA-MB-468 IC50 = 150.0 nM 6.82 Growth inhibition in human breast cancer MDA-MB-468 cell line using SRB 16392823
MDA-MB-468 IC50 = 180.0 nM 6.75 Antimitotic activity in human breast cancer MDA-MB-468 cell line 16392823

Literature References

PubMed DOI Target Context # Activities
16392823 10.1021/jm0508078 Heat shock protein HSP 90-beta 3
16392823 10.1021/jm0508078 MDA-MB-468 2
16392823 10.1021/jm0508078 SK-BR-3 1

Data from ChEMBL 36 via Core Engine