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Compound Detail

CHEMBL4209306

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COc1ccc(N(Cc2ccccc2)C(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209306
Phase Preclinical
Structure Type MOL
InChI Key FSFKGBIWXYJEGA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
5.74
ALogP
5
HBA
0
HBD
57.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29NO5
MW 459.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.13

Activity Summary

IC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia-inducible factor 1-alpha
CHEMBL4261
 IC50 4.97 4.97 10780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxia-inducible factor 1-alpha IC50 = 10780.0 nM 4.97 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
30827868 10.1016/j.bmc.2019.02.040 Heat shock protein HSP90 1

Data from ChEMBL 36 via Core Engine