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Compound Detail

CHEMBL5398913

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CN(C)C(=O)C(CCN[C@@H]1C[C@H]1c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398913
Phase Preclinical
Structure Type MOL
InChI Key BEYHWKKZIDOJLS-LOSJGSFVSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

433.0
MW (Da)
5.25
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29ClN2O
MW 433.00
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

EC50 3 meas. best 6.05
Ki 3 meas. best 7.91
IC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 7.91 7.91 12.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.1 7.1 80.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.07 6.07 851.0 1
Mu-type opioid receptor
CHEMBL2858
 EC50 6.05 6.05 890.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 5.26 5.26 5446.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 5.26 5.26 5495.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 12.3 nM 7.91 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
D(3) dopamine receptor Ki = 80.1 nM 7.1 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
D(2) dopamine receptor Ki = 851.0 nM 6.07 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 37467430
Mu-type opioid receptor EC50 = 891.25 nM 6.05 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 890.0 nM 6.05 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
D(3) dopamine receptor EC50 = 5446.0 nM 5.26 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
D(3) dopamine receptor IC50 = 5495.41 nM 5.26 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430

Literature References

PubMed DOI Target Context # Activities
37467430 10.1021/acs.jmedchem.3c00417 Mu-type opioid receptor 6
37467430 10.1021/acs.jmedchem.3c00417 D(3) dopamine receptor 5
37467430 10.1021/acs.jmedchem.3c00417 D(2) dopamine receptor 1
37467430 10.1021/acs.jmedchem.3c00417 Unchecked 1

Data from ChEMBL 36 via Core Engine