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Compound Detail

CHEMBL185733

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COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(=O)C1CCCCC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185733
Phase Preclinical
Structure Type MOL
InChI Key RUCZFKFRQISINN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
6.93
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37NO3
MW 483.65
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.11

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B IC50 = 370.0 nM 6.43 Inhibitory concentration against Melatonin receptor type 1B 15501061

Literature References

PubMed DOI Target Context # Activities
15501061 10.1016/j.bmcl.2004.09.024 Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine