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Compound Detail

CHEMBL5404724

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CN(C)C(=O)C(CCN1C[C@H](O)C[C@H]1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)n2)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404724
Phase Preclinical
Structure Type MOL
InChI Key ZFIFMHZQHDPZDW-JSOSNVBQSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

680.8
MW (Da)
4.02
ALogP
7
HBA
2
HBD
92.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H47F3N6O3
MW 680.82
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.93

Activity Summary

EC50 3 meas. best 6.41
Ki 3 meas. best 6.66
IC50 1 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 6.66 6.66 220.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.41 6.41 386.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.41 6.41 389.1 1
Mu-type opioid receptor
CHEMBL2858
 EC50 6.33 6.33 467.7 2
Mu-type opioid receptor
CHEMBL233
 Ki 6.1 6.1 791.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.65 5.65 2220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 220.0 nM 6.66 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
D(3) dopamine receptor EC50 = 386.0 nM 6.41 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
D(3) dopamine receptor IC50 = 389.05 nM 6.41 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
Mu-type opioid receptor EC50 = 467.74 nM 6.33 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 470.0 nM 6.33 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor Ki = 791.0 nM 6.1 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
D(2) dopamine receptor Ki = 2220.0 nM 5.65 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 8
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