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Compound Detail

CHEMBL5415842

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CCC1(CC)CC(OCCCN2CCN(c3cccc(C(F)(F)F)n3)CC2)(c2ccccn2)CCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415842
Phase Preclinical
Structure Type MOL
InChI Key WUGBPBCNJHXWRP-UHFFFAOYSA-N
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.29
ALogP
6
HBA
0
HBD
50.7
PSA (Ų)
0.43
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37F3N4O2
MW 506.61
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.92

Activity Summary

EC50 3 meas. best 6.25
Ki 3 meas. best 7.02
IC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.02 7.02 96.3 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.25 6.25 566.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.25 6.25 562.3 1
Mu-type opioid receptor
CHEMBL2858
 EC50 6.22 6.22 602.6 2
Mu-type opioid receptor
CHEMBL233
 Ki 6.13 6.13 745.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.91 5.91 1240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 96.3 nM 7.02 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
D(3) dopamine receptor EC50 = 566.0 nM 6.25 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
D(3) dopamine receptor IC50 = 562.34 nM 6.25 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
Mu-type opioid receptor EC50 = 602.56 nM 6.22 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 604.0 nM 6.22 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor Ki = 745.0 nM 6.13 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
D(2) dopamine receptor Ki = 1240.0 nM 5.91 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 6
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