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Compound Detail

CHEMBL361458

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

Basic Information

ChEMBL ID CHEMBL361458
Phase Preclinical
Structure Type MOL
InChI Key PAVLPPHVNYXWPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
6.67
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.30
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 C32H31NO3
MW 477.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B IC50 = 120.0 nM 6.92 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
15501061 10.1016/j.bmcl.2004.09.024 Melatonin receptor type 1A 1
15501061 10.1016/j.bmcl.2004.09.024 Melatonin receptor 1

Data from ChEMBL 36 via Core Engine