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Compound Detail

CHEMBL537622

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Cl.O=C(CCl)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537622
Phase Preclinical
Structure Type MOL
InChI Key ZWNDHLSWCCHYAO-UHFFFAOYSA-N
Parent Compound CHEMBL1188876
Active Moiety CHEMBL1188876
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.9
MW (Da)
3.97
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26Cl2N2O
MW 393.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 8.36 7.665 4.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 4.4 nM 8.36 Displacement [3H]naloxone from rat-brain Opioid receptors 6288945
Opioid receptor IC50 = 107.0 nM 6.97 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