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Compound Detail

CHEMBL285718

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CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285718
Phase Preclinical
Structure Type MOL
InChI Key RCYLUNPFECYGDW-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.66
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO
MW 279.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.35

Activity Summary

Ki 10 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 10.8 9.44 0.0 4
Unchecked
CHEMBL612545
 Ki 9.02 7.995 1.0 2
Melatonin receptor type 1A
CHEMBL1945
 Ki 7.23 6.7025 59.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.01585 nM 10.8 Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expr... 15943478
Melatonin receptor type 1B Ki = 0.46 nM 9.34 Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO c... 19193160
Unchecked Ki = 0.96 nM 9.02 Displacement of 2-[125I]iodomelatonin from human MT2 receptor stably transfected... 19329323
Melatonin receptor type 1B Ki = 1.5 nM 8.82 Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres... 24228714
Melatonin receptor type 1B Ki = 1.585 nM 8.8 Binding affinity to human MT2 receptor expressed in CHO cells assessed as inhibi... 37866336
Melatonin receptor type 1A Ki = 59.0 nM 7.23 Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... 19193160
Melatonin receptor type 1A Ki = 104.71 nM 6.98 Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A ... 15943478
Unchecked Ki = 108.0 nM 6.97 Displacement of 2-[125I]iodomelatonin from human MT1 receptor stably transfected... 19329323
Melatonin receptor type 1A Ki = 501.0 nM 6.3 Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres... 24228714
Melatonin receptor type 1A Ki = 501.19 nM 6.3 Binding affinity to human MT1 receptor expressed in CHO cells assessed as inhibi... 37866336

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 6
19329323 10.1016/j.bmc.2009.03.023 Unchecked 3
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
15943478 10.1021/jm048956y Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine