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Compound Detail

CHEMBL155731

QUINELORANE
🧪 Phase II
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🧪 Phase II
CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155731
Name QUINELORANE
Phase Phase II
Structure Type MOL
InChI Key TUFADSGTJUOBEH-ZWNOBZJWSA-N

Known Names

Quinelorane Quinelorano
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
13
Publications
2
Known Names

Molecular Properties

246.4
MW (Da)
1.65
ALogP
4
HBA
1
HBD
55.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Year 1989

Extended Properties

Molecular Formula C14H22N4
MW 246.36
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.03

Activity Summary

EC50 6 meas. best 9.0
IC50 1 meas. best 6.82
Ki 1 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.03 9.03 0.9 1
D(3) dopamine receptor
CHEMBL234
 EC50 9.0 9.0 1.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.7 7.62 2.0 5
D(2) dopamine receptor
CHEMBL339
 IC50 6.82 6.82 151.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.9333 nM 9.03 Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3... 15801839
D(3) dopamine receptor EC50 = 1.0 nM 9.0 Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cell... 17976986
D(2) dopamine receptor EC50 = 2.0 nM 8.7 Agonist activity at human recombinant dopamine D2 receptor expressed in rat pitu... 17976986
D(2) dopamine receptor EC50 = 45.0 nM 7.35 Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes ... 25490054
D(2) dopamine receptor EC50 = 44.67 nM 7.35 Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes ... 25490054
D(2) dopamine receptor EC50 = 44.67 nM 7.35 Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes ... -
D(2) dopamine receptor EC50 = 45.0 nM 7.35 Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes ... -
D(2) dopamine receptor IC50 = 151.0 nM 6.82 In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone disp... 2405158

Literature References

PubMed DOI Target Context # Activities
2405158 10.1021/jm00164a022 Rattus norvegicus 2
10072690 10.1021/jm9804533 D(2) dopamine receptor 2
25490054 10.1021/jm501254d D(2) dopamine receptor 2
- 10.1039/C4MD00066H D(2) dopamine receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
2405158 10.1021/jm00164a022 D(1A) dopamine receptor 1
2405158 10.1021/jm00164a022 D(2) dopamine receptor 1
10072690 10.1021/jm9804533 D(1A) dopamine receptor 1
10072690 10.1021/jm9804533 D(3) dopamine receptor 1
15801839 10.1021/jm049269+ D(3) dopamine receptor 1
17976986 10.1016/j.bmcl.2007.10.059 D(2) dopamine receptor 1
17976986 10.1016/j.bmcl.2007.10.059 D(3) dopamine receptor 1
17976986 10.1016/j.bmcl.2007.10.059 Unchecked 1

Data from ChEMBL 36 via Core Engine