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Compound Detail

CHEMBL5397609

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CCCN(CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397609
Phase Preclinical
Structure Type MOL
InChI Key XIDCICLXZSWQGO-WUFINQPMSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.1
MW (Da)
6.37
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35ClN2O
MW 475.08
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.37

Activity Summary

EC50 7 meas. best 6.21
Ki 3 meas. best 7.51
IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 7.51 7.51 31.2 1
Mu-type opioid receptor
CHEMBL2858
 EC50 6.21 5.7567 611.0 6
D(3) dopamine receptor
CHEMBL234
 Ki 6.09 6.09 820.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.01 6.01 978.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 5.76 5.76 1737.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 5.76 5.76 1737.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 31.2 nM 7.51 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
Mu-type opioid receptor EC50 = 616.6 nM 6.21 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 611.0 nM 6.21 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
D(3) dopamine receptor Ki = 820.0 nM 6.09 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
D(2) dopamine receptor Ki = 978.0 nM 6.01 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 37467430
D(3) dopamine receptor EC50 = 1737.0 nM 5.76 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
D(3) dopamine receptor IC50 = 1737.8 nM 5.76 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
Mu-type opioid receptor EC50 = 2089.3 nM 5.68 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
Mu-type opioid receptor EC50 = 2100.0 nM 5.68 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
Mu-type opioid receptor EC50 = 4168.69 nM 5.38 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 4206.0 nM 5.38 Partial agonist activity at Rluc8 fused 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 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