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Compound Detail

CHEMBL1774528

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CC(=O)NCCC1=C(c2ccccc2OC(C)C)Cc2ccc3c(c21)CCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774528
Phase Preclinical
Structure Type MOL
InChI Key YXIYHVCEIJOWOH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.5
MW (Da)
4.40
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO3
MW 377.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.08

Activity Summary

Ki 1 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.47 9.47 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.34 nM 9.47 Displacement of [125I]-2-iodomelatonin from human MT2 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