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Compound Detail

CHEMBL5432993

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CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432993
Phase Preclinical
Structure Type MOL
InChI Key ZPKSRLSDLZMHEP-WUFINQPMSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

595.6
MW (Da)
5.02
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.38
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40Cl2N4O2
MW 595.62
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.63

Activity Summary

EC50 4 meas. best 5.48
Ki 3 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 6.61 6.61 247.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.28 6.28 529.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.93 5.93 1180.0 1
Mu-type opioid receptor
CHEMBL2858
 EC50 5.48 5.47 3311.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 247.0 nM 6.61 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
Mu-type opioid receptor Ki = 529.0 nM 6.28 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
D(2) dopamine receptor Ki = 1180.0 nM 5.93 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 37467430
Mu-type opioid receptor EC50 = 3311.31 nM 5.48 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
Mu-type opioid receptor EC50 = 3329.0 nM 5.48 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
Mu-type opioid receptor EC50 = 3467.37 nM 5.46 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 3447.0 nM 5.46 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430

Literature References

PubMed DOI Target Context # Activities
37467430 10.1021/acs.jmedchem.3c00417 Mu-type opioid receptor 9
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