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Compound Detail

CHEMBL2180637

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

Basic Information

ChEMBL ID CHEMBL2180637
Phase Preclinical
Structure Type MOL
InChI Key CRDPGPNGVQWYOK-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

311.5
MW (Da)
4.67
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO
MW 311.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.19

Activity Summary

Ki 5 meas. best 7.9
EC50 1 meas. best 7.06
IC50 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 7.9 7.9 12.6 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 7.24 7.24 57.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.06 7.06 86.4 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.49 6.49 325.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.96 5.96 1098.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.88 5.88 1315.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 12.6 nM 7.9 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23134120
Kappa-type opioid receptor IC50 = 57.0 nM 7.24 Displacement of [3H]ethylketocyclazocine from kappa opioid receptor in guinea pi... 23134120
Kappa-type opioid receptor EC50 = 86.4 nM 7.06 Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... 23134120
Mu-type opioid receptor Ki = 325.0 nM 6.49 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... 23134120
D(3) dopamine receptor Ki = 1098.0 nM 5.96 Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp... 23134120
Delta-type opioid receptor Ki = 1315.0 nM 5.88 Displacement of [3H]pCl-DPDPE from human delta opioid receptor expressed in CHO ... 23134120
D(2) dopamine receptor Ki = 1420.0 nM 5.85 Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp... 23134120

Literature References

PubMed DOI Target Context # Activities
23134120 10.1021/jm301258w Kappa-type opioid receptor 4
23134120 10.1021/jm301258w Unchecked 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

Data from ChEMBL 36 via Core Engine