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Compound Detail

CHEMBL4794019

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CCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794019
Phase Preclinical
Structure Type MOL
InChI Key WBTKSZBUMSSJPQ-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.52
ALogP
5
HBA
1
HBD
73.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O3
MW 301.35
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.96

Literature References

PubMed DOI Target Context # Activities
32018096 10.1016/j.ejmech.2020.112090 Unchecked 2
32018096 10.1016/j.ejmech.2020.112090 Melatonin receptor type 1A 1
32018096 10.1016/j.ejmech.2020.112090 Melatonin receptor type 1B 1
32018096 10.1016/j.ejmech.2020.112090 No relevant target 1
32018096 10.1016/j.ejmech.2020.112090 Nuclear factor erythroid 2-related factor 2 1
32018096 10.1016/j.ejmech.2020.112090 Kelch-like ECH-associated protein 1 1
32018096 10.1016/j.ejmech.2020.112090 ADMET 1

Data from ChEMBL 36 via Core Engine