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Compound Detail

CHEMBL3580919

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COc1ccc2[nH]cc(CCc3n[nH]c(=O)o3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3580919
Phase Preclinical
Structure Type MOL
InChI Key RRCYFTXMWOJGMP-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
1.64
ALogP
4
HBA
2
HBD
83.9
PSA (Ų)
0.75
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 C13H13N3O3
MW 259.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.41

Activity Summary

EC50 4 meas. best 8.26
Ki 4 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 8.4 8.4 4.0 2
Melatonin receptor type 1B
CHEMBL1946
 EC50 8.26 7.9 5.5 2
Melatonin receptor type 1A
CHEMBL1945
 Ki 7.46 7.46 35.0 2
Melatonin receptor type 1A
CHEMBL1945
 EC50 7.32 6.905 48.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 4.0 nM 8.4 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfect... 26023814
Melatonin receptor type 1B Ki = 4.0 nM 8.4 Displacement of [125l]-lodomelatonin from human MT2 receptor expressed in CHO ce... 32018096
Melatonin receptor type 1B EC50 = 5.5 nM 8.26 Agonist activity at human recombinant melatonin receptor-2 expressed in CHO cell... 26023814
Melatonin receptor type 1B EC50 = 29.0 nM 7.54 Agonist activity at human melatonin receptor-2 transfected in CHO cell membranes... 26023814
Melatonin receptor type 1A Ki = 35.0 nM 7.46 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-1 transfect... 26023814
Melatonin receptor type 1A Ki = 35.0 nM 7.46 Displacement of [125l]-lodomelatonin from human MT1 receptor expressed in CHO ce... 32018096
Melatonin receptor type 1A EC50 = 48.0 nM 7.32 Agonist activity at human recombinant melatonin receptor-1 expressed in CHO cell... 26023814
Melatonin receptor type 1A EC50 = 326.0 nM 6.49 Agonist activity at human melatonin receptor-1 transfected in CHO cell membranes... 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 Melatonin receptor type 1A 5
26023814 10.1021/acs.jmedchem.5b00245 No relevant target 4
26023814 10.1021/acs.jmedchem.5b00245 Molecular identity unknown 4
32018096 10.1016/j.ejmech.2020.112090 Unchecked 2
26023814 10.1021/acs.jmedchem.5b00245 Unchecked 1
32018096 10.1016/j.ejmech.2020.112090 Melatonin receptor type 1A 1
32018096 10.1016/j.ejmech.2020.112090 Melatonin receptor type 1B 1
32018096 10.1016/j.ejmech.2020.112090 No relevant target 1
32018096 10.1016/j.ejmech.2020.112090 ADMET 1

Data from ChEMBL 36 via Core Engine