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Compound Detail

CHEMBL14635

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CC(=O)NCCc1c(-c2ccccc2)n(C)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14635
Phase Preclinical
Structure Type MOL
InChI Key IVMPUDLVYNNWET-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
3.52
ALogP
2
HBA
1
HBD
34.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2O
MW 292.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.48

Activity Summary

Ki 1 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
 Ki 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 63.0 nM 7.2 Binding affinity in chicken brain membranes by using [2-125I]melatonin in a comp... 7707316

Literature References

PubMed DOI Target Context # Activities
9748358 10.1021/jm9810093 Melatonin receptor 1
7707316 10.1021/jm00007a010 Melatonin receptor 1
7707316 10.1021/jm00007a010 Unchecked 1

Data from ChEMBL 36 via Core Engine