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Compound Detail

CHEMBL1760944

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COc1ccc2[nH]cc(CCNC(C)=O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1760944
Phase Preclinical
Structure Type MOL
InChI Key SYJPZJMBCLGQFR-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
1.25
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.83
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 -1.05

Activity Summary

Ki 6 meas. best 9.7
EC50 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 Ki 9.7 9.6467 0.2 3
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.52 9.4667 0.3 3
Melatonin receptor type 1B
CHEMBL1946
 EC50 8.96 8.96 1.1 1
Melatonin receptor type 1A
CHEMBL1945
 EC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A Ki = 0.2 nM 9.7 Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK2... 21420861
Melatonin receptor type 1A Ki = 0.24 nM 9.62 Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in human... 21764185
Melatonin receptor type 1A Ki = 0.24 nM 9.62 Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK29... 26785296
Melatonin receptor type 1B Ki = 0.3 nM 9.52 Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK2... 21420861
Melatonin receptor type 1B Ki = 0.36 nM 9.44 Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in human... 21764185
Melatonin receptor type 1B Ki = 0.36 nM 9.44 Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK29... 26785296
Melatonin receptor type 1B EC50 = 1.1 nM 8.96 Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma b... 21420861
Melatonin receptor type 1A EC50 = 12.0 nM 7.92 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 1A 3
21420861 10.1016/j.bmcl.2011.02.097 Melatonin receptor type 1B 3
21420861 10.1016/j.bmcl.2011.02.097 Unchecked 1
21764185 10.1016/j.ejmech.2011.06.030 Melatonin receptor type 1A 1
21764185 10.1016/j.ejmech.2011.06.030 Melatonin receptor type 1B 1
21764185 10.1016/j.ejmech.2011.06.030 Unchecked 1
26785296 10.1016/j.ejmech.2016.01.008 Melatonin receptor type 1A 1
26785296 10.1016/j.ejmech.2016.01.008 Melatonin receptor type 1B 1
26785296 10.1016/j.ejmech.2016.01.008 Unchecked 1

Data from ChEMBL 36 via Core Engine