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Compound Detail

CHEMBL5279510

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COc1cccc([C@]2(O)CCN(C(=O)Cc3cc(F)c(F)cc3F)C[C@H]2CN(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279510
Phase Preclinical
Structure Type MOL
InChI Key AYIFYIHXAMCCQF-UZUQRXQVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
2.95
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27F3N2O3
MW 436.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

Ki 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL2858
 Ki 6.78 6.78 164.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 164.8 nM 6.78 Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubat... 34152138

Literature References

PubMed DOI Target Context # Activities
34152138 10.1021/acs.jmedchem.1c00722 Mus musculus 3
34152138 10.1021/acs.jmedchem.1c00722 Mu-type opioid receptor 1
34152138 10.1021/acs.jmedchem.1c00722 Delta-type opioid receptor 1
34152138 10.1021/acs.jmedchem.1c00722 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine