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Compound Detail

CHEMBL1760945

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COc1ccc2ccn(CCNC(C)=O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760945
Phase Preclinical
Structure Type MOL
InChI Key GPYJQMJXDIABBK-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
1.18
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.86
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 C12H15N3O2
MW 233.27
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.52

Activity Summary

Ki 4 meas. best 9.22
EC50 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.22 9.22 0.6 2
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.85 8.85 1.4 2
Melatonin receptor type 1B
CHEMBL1946
 EC50 8.68 8.68 2.1 1
Melatonin receptor type 1A
CHEMBL1945
 EC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.6 nM 9.22 Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK2... 21420861
Melatonin receptor type 1B Ki = 0.6 nM 9.22 Agonist activity at MT2 receptor (unknown origin) expressed in HEK293 cells by [... 24228714
Melatonin receptor type 1A Ki = 1.4 nM 8.85 Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK2... 21420861
Melatonin receptor type 1A Ki = 1.4 nM 8.85 Agonist activity at MT1 receptor (unknown origin) expressed in HEK293 cells by [... 24228714
Melatonin receptor type 1B EC50 = 2.1 nM 8.68 Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma b... 21420861
Melatonin receptor type 1A EC50 = 4.0 nM 8.4 Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma b... 21420861

Literature References

PubMed DOI Target Context # Activities
21420861 10.1016/j.bmcl.2011.02.097 Melatonin receptor type 1B 3
21420861 10.1016/j.bmcl.2011.02.097 Melatonin receptor type 1A 3
21420861 10.1016/j.bmcl.2011.02.097 Unchecked 1
24228714 10.1021/jm401343c Melatonin receptor type 1A 1
24228714 10.1021/jm401343c Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine