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Compound Detail

CHEMBL5283855

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CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccc(OC)c(OC)c2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5283855
Phase Preclinical
Structure Type MOL
InChI Key JLJYZIRBDLYWKO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
5.32
ALogP
7
HBA
1
HBD
87.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34N4O4
MW 466.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.77

Activity Summary

EC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 1 group I member 2 EC50 = 4400.0 nM 5.36 Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene... 36480704

Literature References

PubMed DOI Target Context # Activities
36480704 10.1021/acs.jmedchem.2c01640 Nuclear receptor subfamily 1 group I member 2 5

Data from ChEMBL 36 via Core Engine