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Compound Detail

CHEMBL2443118

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Cc1cc(CCCC(=O)O)cnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O

Basic Information

ChEMBL ID CHEMBL2443118
Phase Preclinical
Structure Type MOL
InChI Key WJZZEEBJJKGELG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
5.48
ALogP
4
HBA
1
HBD
73.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N3O3
MW 497.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Egl nine homolog 1
CHEMBL5697
IC50 7.1 7.1 79.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Egl nine homolog 1 IC50 = 79.43 nM 7.1 Inhibition of PHD2 (unknown origin) by HTRF assay 24055079

Literature References

PubMed DOI Target Context # Activities
24055079 10.1016/j.bmc.2013.08.046 Egl nine homolog 1 1

Data from ChEMBL 36 via Core Engine