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Compound Detail

CHEMBL171932

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[N-]=[N+]=NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171932
Phase Preclinical
Structure Type MOL
InChI Key RGZOOSYCWFJTNO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.04
ALogP
3
HBA
0
HBD
72.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O
MW 363.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 8.06 7.44 8.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 8.7 nM 8.06 Displacement [3H]naloxone from rat-brain Opioid receptors 6288945
Opioid receptor IC50 = 152.0 nM 6.82 Displacement of [3H]nalotrexone from rat-brain Opioid receptors 6288945

Literature References

PubMed DOI Target Context # Activities
6288945 10.1021/jm00350a006 Opioid receptor 2

Data from ChEMBL 36 via Core Engine