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Compound Detail

CHEMBL1946221

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COc1ccc2cccc(CCNC(=O)C(F)F)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1946221
Phase Preclinical
Structure Type MOL
InChI Key UTLRQLQDJLNKNY-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
2.77
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15F2NO2
MW 279.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.64

Activity Summary

Ki 8 meas. best 10.52
EC50 2 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.52 9.445 0.0 4
Unchecked
CHEMBL612545
 EC50 10.4 10.31 0.0 2
Melatonin receptor type 1A
CHEMBL1945
 Ki 10.27 10.27 0.1 2
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.07 9.07 0.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.03 nM 10.52 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in HEK cel... 22301214
Unchecked Ki = 0.03 nM 10.52 Displacement of [125I]iodomelatonin form human MT1 receptor expressed in CHO cel... 22301214
Unchecked EC50 = 0.04 nM 10.4 Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S... 22301214
Melatonin receptor type 1A Ki = 0.0537 nM 10.27 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 express... -
Melatonin receptor type 1A Ki = 0.054 nM 10.27 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT1 express... -
Unchecked EC50 = 0.06 nM 10.22 Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S... 22301214
Melatonin receptor type 1B Ki = 0.8511 nM 9.07 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 express... -
Melatonin receptor type 1B Ki = 0.85 nM 9.07 Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 express... -
Unchecked Ki = 4.3 nM 8.37 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in HEK cel... 22301214
Unchecked Ki = 4.3 nM 8.37 Displacement of [125I]iodomelatonin form human MT2 receptor expressed in CHO cel... 22301214

Literature References

PubMed DOI Target Context # Activities
22301214 10.1016/j.ejmech.2012.01.027 Unchecked 8
- 10.1039/C5MD00190K Melatonin receptor type 1A 2
- 10.1039/C5MD00190K Melatonin receptor type 1B 2
- 10.1039/C5MD00190K Unchecked 1

Data from ChEMBL 36 via Core Engine