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Compound Detail

CHEMBL4210709

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C=CCC(C(=O)c1ccc2c(c1OC)C=CC(C)(C)O2)c1ccc(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210709
Phase Preclinical
Structure Type MOL
InChI Key LOSGDPAQADCXFX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
5.44
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O5
MW 408.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.25

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia-inducible factor 1-alpha
CHEMBL4261
 IC50 5.07 5.07 8450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxia-inducible factor 1-alpha IC50 = 8450.0 nM 5.07 Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before e... 30252468

Literature References

PubMed DOI Target Context # Activities
30252468 10.1021/acs.jmedchem.8b00971 Hypoxia-inducible factor 1-alpha 1

Data from ChEMBL 36 via Core Engine