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

CHEMBL4063330

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
Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063330
Phase Preclinical
Structure Type MOL
InChI Key XROZVWPOMYAOQU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
4.82
ALogP
5
HBA
2
HBD
89.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O4
MW 439.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock factor protein 1
CHEMBL5869
 IC50 7.92 7.92 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock factor protein 1 IC50 = 12.02 nM 7.92 Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduc... 28004573
Heat shock factor protein 1 IC50 = 12.0 nM 7.92 Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduc... 28004573

Literature References

PubMed DOI Target Context # Activities
28004573 10.1021/acs.jmedchem.6b01055 SK-OV-3 2
28004573 10.1021/acs.jmedchem.6b01055 Pirin 2
28004573 10.1021/acs.jmedchem.6b01055 Heat shock factor protein 1 2

Data from ChEMBL 36 via Core Engine