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Compound Detail

CHEMBL5190894

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Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCC1)C(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190894
Phase Preclinical
Structure Type MOL
InChI Key OONRZKLUQQSCER-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

511.4
MW (Da)
6.69
ALogP
3
HBA
2
HBD
64.7
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28Cl2N4O2
MW 511.45
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 10.52 10.52 0.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.283 hr Homo sapiens
T1/2 2.283 hr Canis lupus familiaris
T1/2 0.455 hr Rattus norvegicus
T1/2 0.5967 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 0.03 nM 10.52 Inhibition of sEH (unknown origin) 35598794

Literature References

PubMed DOI Target Context # Activities
35598794 10.1016/j.bmcl.2022.128805 ADMET 4
35598794 10.1016/j.bmcl.2022.128805 Bifunctional epoxide hydrolase 2 2
35598794 10.1016/j.bmcl.2022.128805 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine