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Compound Detail

CHEMBL4869434

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CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCCCC4)cc1)(C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4869434
Phase Preclinical
Structure Type MOL
InChI Key MDTPGXBNIWVRJM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
17
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
5.18
ALogP
2
HBA
2
HBD
61.4
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O2
MW 409.57
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.18

Activity Summary

IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 9.4 9.4 0.4 2
Bifunctional epoxide hydrolase 2
CHEMBL4140
 IC50 9.3 9.3 0.5 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 751.15 ng.hr.mL-1 Rattus norvegicus
AUC 534.08 ng.hr.mL-1 Rattus norvegicus
AUC 751.56 ng.hr.mL-1 Rattus norvegicus
AUC 534.49 ng.hr.mL-1 Rattus norvegicus
CL 71.67 mL.min-1.kg-1 Rattus norvegicus
CL 4496.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 3640.0 nM Rattus norvegicus
Cmax 330.0 nM Rattus norvegicus
F 7.1 % Rattus norvegicus
T1/2 0.4228 hr Homo sapiens
T1/2 0.5157 hr Rattus norvegicus
T1/2 1.23 hr Rattus norvegicus
T1/2 2.24 hr Rattus norvegicus
Tmax 0.64 hr Rattus norvegicus
Tmax 1.36 hr Rattus norvegicus
Vd 7.83 L.kg-1 Rattus norvegicus
Vd 1097.8 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 = 0.4 nM 9.4 Inhibition of human recombinant sEH using PHOME as substrate measured after 10 m... 34218083
Bifunctional epoxide hydrolase 2 IC50 = 0.4 nM 9.4 Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10... 38236416
Bifunctional epoxide hydrolase 2 IC50 = 0.5 nM 9.3 Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 m... 34218083
Bifunctional epoxide hydrolase 2 IC50 = 0.5 nM 9.3 Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10... 38236416

Literature References

PubMed DOI Target Context # Activities
34218083 10.1016/j.ejmech.2021.113678 ADMET 29
34218083 10.1016/j.ejmech.2021.113678 Mus musculus 9
34218083 10.1016/j.ejmech.2021.113678 Bifunctional epoxide hydrolase 2 2
38236416 10.1021/acs.jmedchem.3c02006 Bifunctional epoxide hydrolase 2 2

Data from ChEMBL 36 via Core Engine