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Compound Detail

CHEMBL5412995

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COc1ccccc1[C@@H]1C[C@H]1NCCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412995
Phase Preclinical
Structure Type MOL
InChI Key CRDDYQHSKSCCPP-LOSJGSFVSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
4.61
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O2
MW 428.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.20

Activity Summary

EC50 7 meas. best 6.56
Ki 3 meas. best 7.26
IC50 1 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 7.26 7.26 55.2 1
Mu-type opioid receptor
CHEMBL2858
 EC50 6.56 6.16 275.4 6
D(3) dopamine receptor
CHEMBL234
 Ki 6.42 6.42 382.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.21 6.21 616.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.21 6.21 616.6 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 55.2 nM 7.26 Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell mem... 37467430
Mu-type opioid receptor EC50 = 275.42 nM 6.56 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 278.0 nM 6.56 Partial agonist activity at SNAP-tagged mouse MOR transfected in HEK293T cells c... 37467430
D(3) dopamine receptor Ki = 382.0 nM 6.42 Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK29... 37467430
D(3) dopamine receptor EC50 = 616.0 nM 6.21 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
D(3) dopamine receptor IC50 = 616.6 nM 6.21 Antagonist activity at SNAP-tagged human D3R receptor transfected in HEK293T cel... 37467430
Mu-type opioid receptor EC50 = 870.96 nM 6.06 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 876.0 nM 6.06 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells c... 37467430
Mu-type opioid receptor EC50 = 1380.38 nM 5.86 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
Mu-type opioid receptor EC50 = 1386.0 nM 5.86 Partial agonist activity at Rluc8 fused mouse MOR transfected in HEK293T cells a... 37467430
D(2) dopamine receptor Ki = 1550.0 nM 5.81 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 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