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Compound Detail

CHEMBL2178408

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COC(=O)c1cccc(NC(=O)/C=C/Oc2ccc(C(C)(C)C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178408
Phase Preclinical
Structure Type MOL
InChI Key DNICDLVWKIPLFK-OUKQBFOZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
4.30
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.49
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 C21H23NO4
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hypoxia-inducible factor 1-alpha
CHEMBL4261
 IC50 5.22 5.22 6030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hypoxia-inducible factor 1-alpha IC50 = 6030.0 nM 5.22 Inhibition of HIF1alpha in human HCT116 cells under hypoxic condition after 16 h... 23153200

Literature References

PubMed DOI Target Context # Activities
23153200 10.1021/jm301419d HCT-116 1
23153200 10.1021/jm301419d Hypoxia-inducible factor 1-alpha 1

Data from ChEMBL 36 via Core Engine