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Compound Detail

CHEMBL5399270

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Clc1cccc(N2CCN(CCC3(c4ccccn4)CCOCC3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399270
Phase Preclinical
Structure Type MOL
InChI Key CNKXCQYEDYCLBH-UHFFFAOYSA-N
4
Targets
13
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
4.65
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27Cl2N3O
MW 420.38
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

EC50 9 meas. best 7.01
Ki 3 meas. best 7.33
IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.33 7.33 46.5 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.01 6.8633 97.7 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.92 6.92 121.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.57 6.57 269.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.16 6.16 691.0 1
Mu-type opioid receptor
CHEMBL2858
 EC50 6.07 5.6867 848.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 46.5 nM 7.33 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
D(3) dopamine receptor EC50 = 97.72 nM 7.01 Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293... 37467430
D(3) dopamine receptor EC50 = 98.0 nM 7.01 Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293... 37467430
D(2) dopamine receptor Ki = 121.0 nM 6.92 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 37467430
D(3) dopamine receptor EC50 = 269.0 nM 6.57 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
D(3) dopamine receptor IC50 = 269.15 nM 6.57 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
Mu-type opioid receptor Ki = 691.0 nM 6.16 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
Mu-type opioid receptor EC50 = 851.14 nM 6.07 Agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpress... 37467430
Mu-type opioid receptor EC50 = 848.0 nM 6.07 Agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpress... 37467430
Mu-type opioid receptor EC50 = 1584.89 nM 5.8 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed ... 37467430
Mu-type opioid receptor EC50 = 1587.0 nM 5.8 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed ... 37467430
Mu-type opioid receptor EC50 = 6456.54 nM 5.19 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells coexpress... 37467430
Mu-type opioid receptor EC50 = 6478.0 nM 5.19 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells coexpress... 37467430

Literature References

PubMed DOI Target Context # Activities
37467430 10.1021/acs.jmedchem.3c00417 Mu-type opioid receptor 10
37467430 10.1021/acs.jmedchem.3c00417 D(3) dopamine receptor 6
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