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Compound Detail

CHEMBL2180640

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CCCCN(CCc1ccccc1)CCc1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180640
Phase Preclinical
Structure Type MOL
InChI Key SDERQNAMIWOFFX-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
4.28
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27NO
MW 297.44
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.34

Activity Summary

Ki 8 meas. best 7.96
EC50 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 7.96 7.96 10.9 2
Kappa-type opioid receptor
CHEMBL237
 EC50 7.33 7.33 46.2 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.44 6.41 360.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.94 5.94 1148.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.91 5.91 1233.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.62 5.595 2429.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 10.9 nM 7.96 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23134120
Kappa-type opioid receptor Ki = 10.9 nM 7.96 Binding affinity to KOR (unknown origin) assessed as inhibition constant 36179400
Kappa-type opioid receptor EC50 = 46.2 nM 7.33 Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... 23134120
Mu-type opioid receptor Ki = 360.0 nM 6.44 Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... 36179400
Mu-type opioid receptor Ki = 412.0 nM 6.38 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... 23134120
D(3) dopamine receptor Ki = 1148.0 nM 5.94 Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp... 23134120
D(2) dopamine receptor Ki = 1233.0 nM 5.91 Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp... 23134120
Delta-type opioid receptor Ki = 2429.0 nM 5.62 Displacement of [3H]pCl-DPDPE from human delta opioid receptor expressed in CHO ... 23134120
Delta-type opioid receptor Ki = 2700.0 nM 5.57 Binding affinity to DOR (unknown origin) assessed as inhibition constant by rati... 36179400

Literature References

PubMed DOI Target Context # Activities
23134120 10.1021/jm301258w Kappa-type opioid receptor 3
23134120 10.1021/jm301258w Unchecked 2
36179400 10.1016/j.ejmech.2022.114785 Kappa-type opioid receptor 2
23134120 10.1021/jm301258w D(3) dopamine receptor 1
23134120 10.1021/jm301258w D(2) dopamine receptor 1
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
36179400 10.1016/j.ejmech.2022.114785 Mu-type opioid receptor 1
36179400 10.1016/j.ejmech.2022.114785 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine