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Compound Detail

CHEMBL174758

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CC(C)C(=O)OCC1(N(C(=O)C(C)C)c2ccccc2)CCN(CCc2cccs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174758
Phase Preclinical
Structure Type MOL
InChI Key VRPQDRSWGVFSDR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.01
ALogP
5
HBA
0
HBD
49.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O3S
MW 456.65
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.82

Activity Summary

Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 Ki 7.57 7.57 27.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor Ki = 27.14 nM 7.57 In vitro affinity to displace [3H]naloxone from opiate receptor in freshly prepa... 2709383

Literature References

PubMed DOI Target Context # Activities
2709383 10.1021/jm00125a008 Mus musculus 4
2709383 10.1021/jm00125a008 Opioid receptor 1

Data from ChEMBL 36 via Core Engine