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Compound Detail

CHEMBL5412606

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

Basic Information

ChEMBL ID CHEMBL5412606
Phase Preclinical
Structure Type MOL
InChI Key LKUILOJELWBGMK-JSOSNVBQSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

682.8
MW (Da)
5.00
ALogP
6
HBA
1
HBD
72.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H46F4N6O2
MW 682.81
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.98

Activity Summary

EC50 5 meas. best 6.5
Ki 3 meas. best 7.06
IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.06 7.06 87.3 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.72 6.72 192.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.5 6.5 316.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.5 6.5 316.2 1
Mu-type opioid receptor
CHEMBL2858
 EC50 5.94 5.59 1148.2 4
D(2) dopamine receptor
CHEMBL217
 Ki 5.7 5.7 2010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 87.3 nM 7.06 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
Mu-type opioid receptor Ki = 192.0 nM 6.72 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
D(3) dopamine receptor EC50 = 316.0 nM 6.5 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
D(3) dopamine receptor IC50 = 316.23 nM 6.5 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
Mu-type opioid receptor EC50 = 1148.15 nM 5.94 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 1159.0 nM 5.94 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
D(2) dopamine receptor Ki = 2010.0 nM 5.7 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 37467430
Mu-type opioid receptor EC50 = 5754.4 nM 5.24 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
Mu-type opioid receptor EC50 = 5751.0 nM 5.24 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 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