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Compound Detail

CHEMBL3642245

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COC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3642245
Phase Preclinical
Structure Type MOL
InChI Key NGXJRSAITKOZAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.49
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29N3O3
MW 335.45
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epoxide hydrolase 1
CHEMBL1968
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epoxide hydrolase 1 IC50 = 0.9 nM 9.05 Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases. -

Data from ChEMBL 36 via Core Engine