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Compound Detail

CHEMBL5572264

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O=C(Cc1ccccn1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572264
Phase Preclinical
Structure Type MOL
InChI Key IODWOBIUCMOQJZ-BQYQJAHWSA-N
3
Targets
3
Activities
1
Assay Types
17
PK Parameters
11
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
4.98
ALogP
4
HBA
3
HBD
92.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O3
MW 470.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 8.82 8.82 1.5 1
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 8.4 8.4 4.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.51 5.51 3110.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 266.0 ng.hr.mL-1 Rattus norvegicus
AUC 48.0 ng.hr.mL-1 Rattus norvegicus
AUC 122.0 ng.hr.mL-1 Mus musculus
AUC 21370.0 hr.ng/g Mus musculus
CL 311.12 mL.min-1.kg-1 Rattus norvegicus
CL 23668.96 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.66 ug.mL-1 Rattus norvegicus
Cmax 0.0282 ug.mL-1 Rattus norvegicus
Cmax 0.33 ug.mL-1 Mus musculus
Cmax 2514.0 ng/g Mus musculus
F 5.1 % Rattus norvegicus
T1/2 0.4 hr Rattus norvegicus
T1/2 2.19 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Vd 10.81 L.kg-1 Rattus norvegicus
Vd 4132.53 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 1.52 nM 8.82 Inhibition of full length human sEH (1 to 555 residues) using 14,15-EET as subst... 38215588
Bifunctional epoxide hydrolase 2 IC50 = 4.02 nM 8.4 Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated... 38215588
Cytochrome P450 3A4 IC50 = 3110.0 nM 5.51 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... 38215588

Literature References

PubMed DOI Target Context # Activities
38215588 10.1016/j.ejmech.2023.116113 Mus musculus 20
38215588 10.1016/j.ejmech.2023.116113 ADMET 19
38215588 10.1016/j.ejmech.2023.116113 Bifunctional epoxide hydrolase 2 3
38215588 10.1016/j.ejmech.2023.116113 HEK-293T 2
38215588 10.1016/j.ejmech.2023.116113 HepG2 2
38215588 10.1016/j.ejmech.2023.116113 Cytochrome P450 1A2 1
38215588 10.1016/j.ejmech.2023.116113 Cytochrome P450 2C9 1
38215588 10.1016/j.ejmech.2023.116113 Cytochrome P450 2C19 1
38215588 10.1016/j.ejmech.2023.116113 Cytochrome P450 2D6 1
38215588 10.1016/j.ejmech.2023.116113 Cytochrome P450 3A4 1
38215588 10.1016/j.ejmech.2023.116113 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine