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Compound Detail

CHEMBL5265853

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C[C@@H]1CCc2c1cc(C(=O)Nc1cc3ccccc3[nH]1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5265853
Phase Preclinical
Structure Type MOL
InChI Key VAAVMDUDYQQYBR-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.17
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O2
MW 321.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.57

Activity Summary

EC50 1 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aryl hydrocarbon receptor
CHEMBL3201
 EC50 9.72 9.72 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aryl hydrocarbon receptor EC50 = 0.189 nM 9.72 Agonist activity at human AHR in HEK293 cells assessed as nuclear translocation ... 37197478

Literature References

PubMed DOI Target Context # Activities
37197478 10.1021/acsmedchemlett.3c00120 Aryl hydrocarbon receptor 1

Data from ChEMBL 36 via Core Engine