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Compound Detail

CHEMBL137969

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COc1c[nH]c2ncc(CCNC(C)=O)c-2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137969
Phase Preclinical
Structure Type MOL
InChI Key COGBYVKHQGKYBA-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
1.20
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 0
Heavy Atoms 17
NP-Likeness -0.49

Activity Summary

Ki 4 meas. best 7.4
EC50 2 meas. best 6.42
IC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1A
CHEMBL1945
 Ki 7.4 7.4 40.0 2
Melatonin receptor type 1B
CHEMBL1946
 Ki 6.93 6.93 117.0 2
Melatonin receptor type 1A
CHEMBL1945
 IC50 6.9 6.9 125.9 1
Melatonin receptor type 1B
CHEMBL1946
 EC50 6.42 6.42 380.0 1
Melatonin receptor type 1A
CHEMBL1945
 EC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1A Ki = 40.0 nM 7.4 Displacement of 2-[125I]-iodomelatonin from human MT1 receptor expressed in HEK2... 21420861
Melatonin receptor type 1A Ki = 40.0 nM 7.4 Displacement of [125I]2-Iodomelatonin from human MT1 receptor expressed in HEK29... 26785296
Melatonin receptor type 1B Ki = 117.0 nM 6.93 Displacement of 2-[125I]-iodomelatonin from human MT2 receptor expressed in HEK2... 21420861
Melatonin receptor type 1B Ki = 117.0 nM 6.93 Displacement of [125I]2-Iodomelatonin from human MT2 receptor expressed in HEK29... 26785296
Melatonin receptor type 1A IC50 = 125.89 nM 6.9 Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin... 9804685
Melatonin receptor type 1B EC50 = 380.0 nM 6.42 Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma b... 21420861
Melatonin receptor type 1A EC50 = 1100.0 nM 5.96 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
9804685 10.1021/jm980026p Melatonin receptor type 1A 1
21420861 10.1016/j.bmcl.2011.02.097 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