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Compound Detail

CHEMBL3558235

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CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3558235
Phase Preclinical
Structure Type MOL
InChI Key RLAXHUGRQALCNK-WPGJWXSHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
3.59
ALogP
4
HBA
5
HBD
144.8
PSA (Ų)
0.14
QED
0
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H41N3O6
MW 455.60
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 0.23

Activity Summary

IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 6.41 6.41 392.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 392.0 nM 6.41 Inhibition Assay: Compounds were tested for their ability to inhibit recombinant... -
Bifunctional epoxide hydrolase 2 IC50 = 392.0 nM 6.41 Inhibition Assay: Compounds were tested for their ability to inhibit recombinant... -

Data from ChEMBL 36 via Core Engine