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Compound Detail

CHEMBL535806

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CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2ccc(N=[N+]=[N-])cc2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL535806
Phase Preclinical
Structure Type MOL
InChI Key KYNGZQGCBHEUIH-UHFFFAOYSA-N
Parent Compound CHEMBL1188242
Active Moiety CHEMBL1188242
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
5.10
ALogP
4
HBA
0
HBD
81.5
PSA (Ų)
0.32
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 C24H32ClN5O2
MW 458.01
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 16.0 nM 7.8 Displacement of [3H]nalotrexone from rat-brain Opioid receptors 6288945

Literature References

PubMed DOI Target Context # Activities
6288945 10.1021/jm00350a006 Opioid receptor 1

Data from ChEMBL 36 via Core Engine