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Compound Detail

CHEMBL556957

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Cc1cc(OCC(=O)N(C)[C@@H]2CCCC[C@H]2N2CCCCCC2)cc(C)c1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL556957
Phase Preclinical
Structure Type MOL
InChI Key AYKCWMVKKXYULN-MUCZFFFMSA-N
Parent Compound CHEMBL1196421
Active Moiety CHEMBL1196421
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.0
MW (Da)
4.98
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H36Cl2N2O2
MW 443.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

Ki 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.4 8.4 4.0 1
Mu-type opioid receptor
CHEMBL4354
 Ki 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 4.0 nM 8.4 Binding affinity for the Opioid receptor kappa 1 2832603
Mu-type opioid receptor Ki = 460.0 nM 6.34 Binding affinity for the Opioid receptor mu 1 2832603

Literature References

PubMed DOI Target Context # Activities
2832603 10.1021/jm00399a025 Kappa-type opioid receptor 1
2832603 10.1021/jm00399a025 Mu-type opioid receptor 1
2832603 10.1021/jm00399a025 Opioid receptors; mu & kappa 1

Data from ChEMBL 36 via Core Engine