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Compound Detail

CHEMBL367968

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CCC(=O)N(c1ccccc1)C1(COC(=O)C(C)(C)C)CCN(CCc2cccs2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367968
Phase Preclinical
Structure Type MOL
InChI Key BCDQTSIFQQKWNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.16
ALogP
5
HBA
0
HBD
49.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
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 -1.03

Activity Summary

Ki 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 Ki 7.39 7.39 40.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor Ki = 40.5 nM 7.39 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