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Compound Detail

CHEMBL418616

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CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)NC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL418616
Phase Preclinical
Structure Type MOL
InChI Key IDHHFWWIAXZCEN-MOPGFXCFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
2.89
ALogP
3
HBA
3
HBD
60.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35N5OS
MW 417.62
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.73

Activity Summary

Ki 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 6.76 6.76 173.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 173.0 nM 6.76 Binding affinity for mu opioid receptor 12699761

Literature References

PubMed DOI Target Context # Activities
12699761 10.1016/s0960-894x(03)00194-x Mu-type opioid receptor 1
12699761 10.1016/s0960-894x(03)00194-x Delta-type opioid receptor 1
12699761 10.1016/s0960-894x(03)00194-x Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine