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Compound Detail

CHEMBL189414

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CCC(=O)NCC1Cc2ccccc2Cc2ccc(OC)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189414
Phase Preclinical
Structure Type MOL
InChI Key FRJHLFANQUOSEH-UHFFFAOYSA-N

Known Names

UCM-454
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names

Molecular Properties

309.4
MW (Da)
3.45
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.94
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 C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.22

Activity Summary

Ki 4 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.8 9.795 0.2 2
Melatonin receptor type 1A
CHEMBL1945
 Ki 8.87 8.86 1.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.16 nM 9.8 Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO c... 19193160
Melatonin receptor type 1B Ki = 0.1622 nM 9.79 Binding affinity for human recombinant Melatonin receptor type 2 expressed in NI... 15293992
Melatonin receptor type 1A Ki = 1.349 nM 8.87 Binding affinity for human recombinant Melatonin receptor type 1 expressed in NI... 15293992
Melatonin receptor type 1A Ki = 1.4 nM 8.85 Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... 19193160

Literature References

PubMed DOI Target Context # Activities
15293992 10.1021/jm040768k Melatonin receptor type 1A 2
15293992 10.1021/jm040768k Melatonin receptor type 1B 2
19193160 10.1021/jm800974d Melatonin receptor type 1A 1
19193160 10.1021/jm800974d Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine