Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL201683

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C#CCCCn1c(Cc2cc3c(cc2Cl)OCO3)nc2c(N)nc(F)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201683
Phase Preclinical
Structure Type MOL
InChI Key BZOAIOKTNVREBR-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.8
MW (Da)
2.93
ALogP
7
HBA
1
HBD
88.1
PSA (Ų)
0.41
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 C18H15ClFN5O2
MW 387.80
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.94

Activity Summary

IC50 5 meas. best 6.6
EC50 3 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP 90-beta
CHEMBL4303
 EC50 7.29 7.2 51.2 2
Heat shock protein HSP 90-alpha
CHEMBL3880
 EC50 7.11 7.11 77.2 1
SK-BR-3
CHEMBL613834
 IC50 6.6 6.6 250.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.52 6.52 300.0 1
Heat shock protein HSP 90-beta
CHEMBL4303
 IC50 6.52 6.52 300.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.36 6.355 440.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP 90-beta EC50 = 51.2 nM 7.29 Inhibitory activity against Hsp90 in human breast cancer MDA-MB-468 cell line 16392823
Heat shock protein HSP 90-beta EC50 = 77.2 nM 7.11 Inhibitory activity against Hsp90 in human breast cancer SKBr3 cell line 16392823
Heat shock protein HSP 90-alpha EC50 = 77.2 nM 7.11 biochemical assay: The biochemical assay tests competitive binding of compounds ... -
SK-BR-3 IC50 = 250.0 nM 6.6 Growth inhibition in human breast cancer SKBr3 cell line using SRB 16392823
Heat shock protein HSP 90-beta IC50 = 300.0 nM 6.52 Inhibition of Her2 degradation in human breast cancer SKBr3 cell line 16392823
Receptor tyrosine-protein kinase erbB-2 IC50 = 300.0 nM 6.52 biochemical assay: The biochemical assay tests competitive binding of compounds ... -
MDA-MB-468 IC50 = 440.0 nM 6.36 Growth inhibition in human breast cancer MDA-MB-468 cell line using SRB 16392823
MDA-MB-468 IC50 = 450.0 nM 6.35 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