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Compound Detail

CHEMBL4550454

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CCC(=O)N(c1ccccc1)C1CCN(CC(F)c2ccc(F)cc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4550454
Phase Preclinical
Structure Type MOL
InChI Key FJXRHQMYUOVNNB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.88
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F3N2O
MW 390.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.63

Activity Summary

IC50 2 meas. best 7.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 7.93 7.49 11.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 11.75 nM 7.93 Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in ... 31531209
Mu-type opioid receptor IC50 = 89.13 nM 7.05 Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in ... 31531209

Literature References

PubMed DOI Target Context # Activities
31531209 10.1021/acsmedchemlett.9b00335 Mu-type opioid receptor 3

Data from ChEMBL 36 via Core Engine