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Compound Detail

CHEMBL2180638

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Oc1cccc(CCN(CCc2ccccc2)CC2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180638
Phase Preclinical
Structure Type MOL
InChI Key QURAQIGQNZYJHP-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
3.89
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO
MW 295.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.35

Activity Summary

EC50 5 meas. best 7.49
Ki 4 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 8.23 8.23 5.9 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.49 7.49 32.2 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.46 7.08 35.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.93 6.93 118.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.78 6.78 168.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.74 6.74 181.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.08 6.08 826.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 5.9 nM 8.23 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23134120
D(3) dopamine receptor EC50 = 32.2 nM 7.49 Agonist activity at human dopamine D3 receptor expressed in CHOp cells assessed ... 23134120
Kappa-type opioid receptor EC50 = 35.0 nM 7.46 Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... 23134120
Kappa-type opioid receptor EC50 = 36.7 nM 7.43 Inhibition of kappa opioid receptor (unknown origin) by [35S]-GTPgammaS binding ... 31550662
D(2) dopamine receptor Ki = 118.0 nM 6.93 Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp... 23134120
D(3) dopamine receptor Ki = 168.0 nM 6.78 Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp... 23134120
D(2) dopamine receptor EC50 = 181.0 nM 6.74 Agonist activity at human dopamine D2 receptor expressed in CHOp cells assessed ... 23134120
Kappa-type opioid receptor EC50 = 449.0 nM 6.35 Inhibition of kappa opioid receptor (unknown origin) assessed as increase in bet... 31550662
Mu-type opioid receptor Ki = 826.0 nM 6.08 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... 23134120

Literature References

PubMed DOI Target Context # Activities
28825813 10.1021/acs.jmedchem.7b00981 Mus musculus 4
31550662 10.1016/j.ejmech.2019.111701 Kappa-type opioid receptor 4
23134120 10.1021/jm301258w D(3) dopamine receptor 3
23134120 10.1021/jm301258w D(2) dopamine receptor 3
23134120 10.1021/jm301258w Kappa-type opioid receptor 3
23134120 10.1021/jm301258w Unchecked 2
23134120 10.1021/jm301258w D(1A) dopamine receptor 1
23134120 10.1021/jm301258w Delta-type opioid receptor 1
23134120 10.1021/jm301258w Mu-type opioid receptor 1
31550662 10.1016/j.ejmech.2019.111701 Mus musculus 1

Data from ChEMBL 36 via Core Engine