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Compound Detail

CHEMBL4215206

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COc1ccc(C(C)C(=O)c2ccc(NCc3ccc(C#N)cc3)cc2OC)cc1OC

Basic Information

ChEMBL ID CHEMBL4215206
Phase Preclinical
Structure Type MOL
InChI Key RLPLABWTLRGNGG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.18
ALogP
6
HBA
1
HBD
80.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O4
MW 430.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia-inducible factor 1-alpha
CHEMBL4261
IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
30252468 10.1021/acs.jmedchem.8b00971 Hypoxia-inducible factor 1-alpha 5
30252468 10.1021/acs.jmedchem.8b00971 Unchecked 3
30252468 10.1021/acs.jmedchem.8b00971 HUVEC 3
30252468 10.1021/acs.jmedchem.8b00971 No relevant target 1
30252468 10.1021/acs.jmedchem.8b00971 Mus musculus 1

Data from ChEMBL 36 via Core Engine