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Compound Detail

CHEMBL14372

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COCC(CNC(=O)C1CCC1)c1c(-c2ccccc2)n(C)c2ccccc12

Basic Information

ChEMBL ID CHEMBL14372
Phase Preclinical
Structure Type MOL
InChI Key NWGDFTYBMDRIJF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.49
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O2
MW 376.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.54

Activity Summary

Ki 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
Ki 6.18 6.18 659.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 659.0 nM 6.18 Binding affinity in chicken brain membranes by using [2-125I]melatonin in a comp... 7707316

Literature References

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

Data from ChEMBL 36 via Core Engine