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Compound Detail

CHEMBL187648

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O=C(O)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187648
Phase Preclinical
Structure Type MOL
InChI Key SVRQKJVLFDRETN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
5.45
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28F3NO3
MW 483.53
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.35

Activity Summary

Ki 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 6.48 6.48 331.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 331.0 nM 6.48 Binding affinity for recombinant human mu-opioid receptor was determined by usin... 15454210

Literature References

PubMed DOI Target Context # Activities
15454210 10.1016/j.bmcl.2004.08.032 Nociceptin receptor 3
15454210 10.1016/j.bmcl.2004.08.032 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine