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Compound Detail

CHEMBL245158

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O=C(NC1CCC(OCCCN2CCOCC2)CC1)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245158
Phase Preclinical
Structure Type MOL
InChI Key AQYQDZNJMIVKBI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
3.30
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H41N3O3
MW 419.61
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.74 8.74 1.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10000.0 min.g.nM/mg Mus musculus
AUC 2400.0 min.g.nM/mg Rattus norvegicus
AUC 27000.0 min.g.nM/mg Canis lupus familiaris
T1/2 1.333 hr Mus musculus
T1/2 1.833 hr Rattus norvegicus
T1/2 2.167 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 1.8 nM 8.74 Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based a... 17894481

Literature References

PubMed DOI Target Context # Activities
17894481 10.1021/jm070705c No relevant target 2
17894481 10.1021/jm070705c Mus musculus 2
17894481 10.1021/jm070705c Rattus norvegicus 2
17894481 10.1021/jm070705c Canis familiaris 2
17894481 10.1021/jm070705c Bifunctional epoxide hydrolase 2 1
17894481 10.1021/jm070705c Liver microsomes 1
17894481 10.1021/jm070705c ADMET 1

Data from ChEMBL 36 via Core Engine