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Compound Detail

CHEMBL1774526

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COc1cccc(C2=C(CCNC(C)=O)c3c(ccc4c3CCO4)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774526
Phase Preclinical
Structure Type MOL
InChI Key QJYZZZMBUAEWOY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.62
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.90
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 C22H23NO3
MW 349.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.05

Activity Summary

Ki 2 meas. best 10.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 Ki 10.24 10.24 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A Ki = 0.057 nM 10.24 Displacement of [125I]-2-iodomelatonin from human MT1 receptor expressed on CHO ... 21473625

Literature References

PubMed DOI Target Context # Activities
21473625 10.1021/jm200221q Unchecked 1
21473625 10.1021/jm200221q Melatonin receptor type 1B 1
21473625 10.1021/jm200221q Melatonin receptor type 1A 1

Data from ChEMBL 36 via Core Engine