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Compound Detail

CHEMBL2373185

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CCC(=O)N(c1ccccc1)[C@H]1CCN(C[C@@H](O)c2ccccc2)C[C@H]1C.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2373185
Phase Preclinical
Structure Type MOL
InChI Key KQPQDFGRJDIUNS-WCUCWRMLSA-N
Parent Compound CHEMBL3040151
Active Moiety CHEMBL3040151
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
3.87
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.84
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 C23H31ClN2O2
MW 402.97
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.71

Activity Summary

Ki 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 7.33 7.33 47.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 47.07 nM 7.33 Binding affinity towards Opioid receptor mu 1 using [3H]DAMGO as radioligand. 7739013

Literature References

PubMed DOI Target Context # Activities
7739013 10.1021/jm00009a015 Monkey 2
7739013 10.1021/jm00009a015 Mu-type opioid receptor 1
7739013 10.1021/jm00009a015 Delta-type opioid receptor 1
7739013 10.1021/jm00009a015 Kappa-type opioid receptor 1
7739013 10.1021/jm00009a015 Mus musculus 1

Data from ChEMBL 36 via Core Engine