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Compound Detail

CHEMBL1188090

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

Basic Information

ChEMBL ID CHEMBL1188090
Phase Preclinical
Structure Type MOL
InChI Key QUZUPTMNMJTYGL-UHFFFAOYSA-N
6
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.89
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.79
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 C19H25NO
MW 283.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.42

Activity Summary

Ki 5 meas. best 8.09
EC50 3 meas. best 8.27
IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 8.27 8.27 5.3 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.09 8.09 8.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.66 7.66 21.8 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.41 7.41 39.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.31 7.31 49.1 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 7.24 7.24 57.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.19 7.19 64.4 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.23 6.23 594.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.43 5.43 3713.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 5.32 nM 8.27 Agonist activity at human dopamine D3 receptor expressed in CHOp cells assessed ... 23134120
Kappa-type opioid receptor Ki = 8.13 nM 8.09 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23134120
D(3) dopamine receptor Ki = 21.8 nM 7.66 Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp... 23134120
D(2) dopamine receptor EC50 = 39.0 nM 7.41 Agonist activity at human dopamine D2 receptor expressed in CHOp cells assessed ... 23134120
Kappa-type opioid receptor EC50 = 49.1 nM 7.31 Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... 23134120
Kappa-type opioid receptor IC50 = 57.0 nM 7.24 Displacement of [3H]ethylketocyclazocine from kappa opioid receptor in guinea pi... 23134120
D(2) dopamine receptor Ki = 64.4 nM 7.19 Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp... 23134120
Mu-type opioid receptor Ki = 594.0 nM 6.23 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... 23134120
Delta-type opioid receptor Ki = 3713.0 nM 5.43 Displacement of [3H]pCl-DPDPE from human delta opioid receptor expressed in CHO ... 23134120

Literature References

PubMed DOI Target Context # Activities
23134120 10.1021/jm301258w 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 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

Data from ChEMBL 36 via Core Engine