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Compound Detail

CHEMBL139855

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COc1c[nH]c2nc(-c3ccccc3)c(CCNC(C)=O)c-2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139855
Phase Preclinical
Structure Type MOL
InChI Key DXYPUTBSRFNDDU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.87
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.76
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 C18H19N3O2
MW 309.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 10.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 IC50 10.9 10.9 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A IC50 = 0.01259 nM 10.9 Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... 9804685

Literature References

PubMed DOI Target Context # Activities
9804685 10.1021/jm980026p Melatonin receptor type 1A 1

Data from ChEMBL 36 via Core Engine