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Compound Detail

CHEMBL14793

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Cn1c(-c2ccccc2)c(CCNC(=O)C2CCC2)c2ccccc21

Basic Information

ChEMBL ID CHEMBL14793
Phase Preclinical
Structure Type MOL
InChI Key UFWPPEAPUSUWND-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
4.30
ALogP
2
HBA
1
HBD
34.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O
MW 332.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

Ki 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor
CHEMBL2095154
Ki 6.14 6.14 726.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor Ki = 726.0 nM 6.14 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