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Compound Detail

CHEMBL5399097

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O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)CNc3ccc(OC(F)(F)F)cc3)CC2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399097
Phase Preclinical
Structure Type MOL
InChI Key IQTODXPSDDLLQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

496.4
MW (Da)
2.32
ALogP
7
HBA
4
HBD
141.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N4O6
MW 496.44
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
 IC50 7.4 7.4 39.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 39.93 nM 7.4 Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by f... 37367818

Literature References

PubMed DOI Target Context # Activities
37367818 10.1021/acs.jmedchem.3c00231 Egl nine homolog 1 1

Data from ChEMBL 36 via Core Engine