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Compound Detail

CHEMBL3580916

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COc1ccc2[nH]cc(CCc3nnc(C)o3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3580916
Phase Preclinical
Structure Type MOL
InChI Key ZGFUHVGCOVQFNB-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
2.65
ALogP
4
HBA
1
HBD
63.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O2
MW 257.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.00

Activity Summary

EC50 3 meas. best 6.05
Ki 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 6.72 6.72 190.0 1
Melatonin receptor type 1A
CHEMBL1945
 Ki 6.15 6.15 709.0 1
Melatonin receptor type 1B
CHEMBL1946
 EC50 6.05 5.925 881.0 2
Melatonin receptor type 1A
CHEMBL1945
 EC50 6.02 6.02 961.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 190.0 nM 6.72 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfect... 26023814
Melatonin receptor type 1A Ki = 709.0 nM 6.15 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfect... 26023814
Melatonin receptor type 1B EC50 = 881.0 nM 6.05 Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes... 26023814
Melatonin receptor type 1A EC50 = 961.0 nM 6.02 Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes... 26023814
Melatonin receptor type 1B EC50 = 1600.0 nM 5.8 Agonist activity at human recombinant melatonin receptor-2 expressed in CHO cell... 26023814

Literature References

PubMed DOI Target Context # Activities
26023814 10.1021/acs.jmedchem.5b00245 Melatonin receptor type 1B 5
26023814 10.1021/acs.jmedchem.5b00245 Molecular identity unknown 4
26023814 10.1021/acs.jmedchem.5b00245 Melatonin receptor type 1A 3
26023814 10.1021/acs.jmedchem.5b00245 Unchecked 1
26023814 10.1021/acs.jmedchem.5b00245 No relevant target 1
26023814 10.1021/acs.jmedchem.5b00245 Glycogen synthase kinase-3 beta 1
26023814 10.1021/acs.jmedchem.5b00245 Cannabinoid receptor 1 1
26023814 10.1021/acs.jmedchem.5b00245 Cannabinoid receptor 2 1
26023814 10.1021/acs.jmedchem.5b00245 5-hydroxytryptamine receptor 1A 1
26023814 10.1021/acs.jmedchem.5b00245 5-hydroxytryptamine receptor 2A 1
26023814 10.1021/acs.jmedchem.5b00245 5-hydroxytryptamine receptor 2B 1
26023814 10.1021/acs.jmedchem.5b00245 5-hydroxytryptamine receptor 2C 1
26023814 10.1021/acs.jmedchem.5b00245 Sodium-dependent serotonin transporter 1
26023814 10.1021/acs.jmedchem.5b00245 Retinoic acid receptor alpha 1
26023814 10.1021/acs.jmedchem.5b00245 Peroxisome proliferator-activated receptor gamma 1

Data from ChEMBL 36 via Core Engine