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Compound Detail

CHEMBL5397478

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O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397478
Phase Preclinical
Structure Type MOL
InChI Key ZGEGCUTVTCXTGF-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
2.64
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F3N3O5
MW 451.40
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
 IC50 7.35 7.35 44.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 3.7 mL.min-1.g-1 Rattus norvegicus
T1/2 2.417 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 44.25 nM 7.35 Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by f... 37367818
Egl nine homolog 1 IC50 = 44.25 nM 7.35 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 2
37367818 10.1021/acs.jmedchem.3c00231 ADMET 2
37367818 10.1021/acs.jmedchem.3c00231 Unchecked 1

Data from ChEMBL 36 via Core Engine