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Compound Detail

CHEMBL210791

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COc1ccc2c(c1)c(C(C)CNC(C)=O)cn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210791
Phase Preclinical
Structure Type MOL
InChI Key VGEJQAGYVJVBQV-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
2.43
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.92
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 C15H20N2O2
MW 260.34
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.67

Activity Summary

Ki 6 meas. best 9.57
EC50 3 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.57 9.42 0.3 3
Melanophore
CHEMBL614313
 EC50 9.01 8.58 1.0 3
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.91 8.4267 1.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.27 nM 9.57 Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expres... 16759094
Melatonin receptor type 1B Ki = 0.41 nM 9.39 Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expres... 16759094
Melatonin receptor type 1B Ki = 0.5 nM 9.3 Displacement of 2-[125I]iodomelatonin from human recombinant MT2 receptor expres... 16759094
Melanophore EC50 = 0.98 nM 9.01 Agonist activity in Xenopus laevis melanophore assessed as potency for pigment a... 16759094
Melatonin receptor type 1A Ki = 1.22 nM 8.91 Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expres... 16759094
Melanophore EC50 = 1.72 nM 8.76 Agonist activity in Xenopus laevis melanophore assessed as potency for pigment a... 16759094
Melatonin receptor type 1A Ki = 5.48 nM 8.26 Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expres... 16759094
Melatonin receptor type 1A Ki = 7.71 nM 8.11 Displacement of 2-[125I]iodomelatonin from human recombinant MT1 receptor expres... 16759094
Melanophore EC50 = 10.8 nM 7.97 Agonist activity in Xenopus laevis melanophore assessed as potency for pigment a... 16759094

Literature References

PubMed DOI Target Context # Activities
16759094 10.1021/jm0512544 Melanophore 6
16759094 10.1021/jm0512544 Melatonin receptor type 1A 3
16759094 10.1021/jm0512544 Melatonin receptor type 1B 3
16759094 10.1021/jm0512544 Melatonin receptor 3

Data from ChEMBL 36 via Core Engine