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Compound Detail

CHEMBL5418819

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CN(C)C(=O)C(CCN1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)C1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418819
Phase Preclinical
Structure Type MOL
InChI Key QMUUXLBLOLIMJC-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

593.6
MW (Da)
6.29
ALogP
4
HBA
0
HBD
30.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42Cl2N4O
MW 593.64
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.89

Activity Summary

EC50 8 meas. best 7.38
Ki 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.7 7.7 20.2 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.63 7.63 23.5 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.38 7.38 41.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.93 6.93 117.0 1
Mu-type opioid receptor
CHEMBL2858
 EC50 6.8 6.4367 158.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 20.2 nM 7.7 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
Mu-type opioid receptor Ki = 23.5 nM 7.63 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
D(3) dopamine receptor EC50 = 41.69 nM 7.38 Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293... 37467430
D(3) dopamine receptor EC50 = 41.7 nM 7.38 Partial agonist activity at SNAP-tagged human D3R receptor transfected in HEK293... 37467430
D(2) dopamine receptor Ki = 117.0 nM 6.93 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 37467430
Mu-type opioid receptor EC50 = 158.49 nM 6.8 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 158.0 nM 6.8 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 467.74 nM 6.33 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 470.0 nM 6.33 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 660.69 nM 6.18 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
Mu-type opioid receptor EC50 = 658.0 nM 6.18 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 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 4
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