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Compound Detail

CHEMBL319060

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COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319060
Phase Preclinical
Structure Type MOL
InChI Key KFFVAOMYIKQBDN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.76
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29FN2O2
MW 384.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.04

Activity Summary

Ki 2 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.72 9.39 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.19 nM 9.72 Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the... 2170652
Mu-type opioid receptor Ki = 0.88 nM 9.06 Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the... 2170652

Literature References

PubMed DOI Target Context # Activities
2170652 10.1021/jm00172a032 Mus musculus 5
2170652 10.1021/jm00172a032 Mu-type opioid receptor 2

Data from ChEMBL 36 via Core Engine