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Compound Detail

CHEMBL5433458

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Clc1ccc([C@@H]2C[C@H]2NCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433458
Phase Preclinical
Structure Type MOL
InChI Key PXLZPYQDTASRQC-JCVDRHSJSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.0
MW (Da)
5.63
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.67
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31ClN2O
MW 410.99
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

EC50 7 meas. best 7.14
Ki 3 meas. best 7.07
IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL2858
 EC50 7.14 6.7017 72.4 6
Mu-type opioid receptor
CHEMBL233
 Ki 7.07 7.07 85.2 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.57 6.57 271.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.57 6.57 269.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.44 6.44 361.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.26 5.26 5520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 72.44 nM 7.14 Agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpress... 37467430
Mu-type opioid receptor EC50 = 73.4 nM 7.13 Agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells coexpress... 37467430
Mu-type opioid receptor Ki = 85.2 nM 7.07 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
Mu-type opioid receptor EC50 = 263.03 nM 6.58 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells coexpress... 37467430
Mu-type opioid receptor EC50 = 261.0 nM 6.58 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells coexpress... 37467430
D(3) dopamine receptor EC50 = 271.0 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
D(3) dopamine receptor Ki = 361.0 nM 6.44 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
Mu-type opioid receptor EC50 = 407.38 nM 6.39 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed ... 37467430
Mu-type opioid receptor EC50 = 406.0 nM 6.39 Agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells assessed ... 37467430
D(2) dopamine receptor Ki = 5520.0 nM 5.26 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 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 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