Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2180641

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCN(CCc1ccccc1)CCc1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2180641
Phase Preclinical
Structure Type MOL
InChI Key XNXKEYCDXWQUQU-UHFFFAOYSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

325.5
MW (Da)
5.06
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31NO
MW 325.50
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.14

Activity Summary

Ki 5 meas. best 6.85
EC50 1 meas. best 6.19
IC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 6.85 6.85 141.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 6.19 6.19 647.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.1 6.1 788.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.08 6.08 831.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.94 5.94 1147.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 5.9 5.9 1252.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.45 5.45 3572.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 141.0 nM 6.85 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... 23134120
Kappa-type opioid receptor EC50 = 647.0 nM 6.19 Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... 23134120
Mu-type opioid receptor Ki = 788.0 nM 6.1 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... 23134120
D(2) dopamine receptor Ki = 831.0 nM 6.08 Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp... 23134120
D(3) dopamine receptor Ki = 1147.0 nM 5.94 Displacement of [3H]YM-09151-2 from human dopamine D3 receptor expressed in CHOp... 23134120
D(2) dopamine receptor IC50 = 1252.0 nM 5.9 Antagonist activity at human dopamine D2 receptor expressed in CHOp cells assess... 23134120
Delta-type opioid receptor Ki = 3572.0 nM 5.45 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 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(3) 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