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Compound Detail

CHEMBL4465856

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O=C(NC12CC3CC(CC1C3)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465856
Phase Preclinical
Structure Type MOL
InChI Key MHIFSEGYKTWRPW-RRFZYFIMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.95
ALogP
3
HBA
3
HBD
87.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O4
MW 398.50
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.07 8.07 8.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 8.6 nM 8.07 Inhibition of recombinant human liver soluble epoxide hydrolase expressed in bac... 31488357

Literature References

PubMed DOI Target Context # Activities
31488357 10.1016/j.bmc.2019.115078 Bifunctional epoxide hydrolase 2 2
31488357 10.1016/j.bmc.2019.115078 ADMET 1
31488357 10.1016/j.bmc.2019.115078 No relevant target 1

Data from ChEMBL 36 via Core Engine