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Compound Detail

CHEMBL4537210

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CCC(=O)N(c1ccccc1)C1CCN(CC(F)(F)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4537210
Phase Preclinical
Structure Type MOL
InChI Key ZKVYPKCSWWJJAH-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.69
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.73
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 C22H26F2N2O
MW 372.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 5.24 4.87 5754.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 5754.4 nM 5.24 Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in ... 31531209
Mu-type opioid receptor IC50 = 31622.78 nM 4.5 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