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Compound Detail

CHEMBL419792

SUMANIROLE
🧪 Phase III
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🧪 Phase III
CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419792
Name SUMANIROLE
Phase Phase III
Structure Type MOL
InChI Key RKZSNTNMEFVBDT-MRVPVSSYSA-N

Known Names

Pnu-95666 PNU-95666E Sumanirol Sumanirole
4
Targets
25
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names
1
Indications
1
Mechanisms

Molecular Properties

203.2
MW (Da)
0.47
ALogP
3
HBA
2
HBD
49.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C11H13N3O
MW 203.25
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.17

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Dopamine D2 receptor agonist AGONIST D(2) dopamine receptor ✓ ✓

Indications

Parkinson Disease

Activity Summary

Ki 13 meas. best 8.05
EC50 12 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.34 7.0888 4.6 8
D(2) dopamine receptor
CHEMBL217
 Ki 8.05 6.6367 9.0 6
D(2) dopamine receptor
CHEMBL339
 EC50 7.97 7.715 10.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.14 7.14 73.0 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.73 6.45 186.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.26 5.7733 546.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 4.6 nM 8.34 Agonist activity at recombinant human D2 receptor expressing in CHO cells assess... 27035329
D(2) dopamine receptor Ki = 9.0 nM 8.05 Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170. 9057850
D(2) dopamine receptor EC50 = 10.8 nM 7.97 In vitro effective concentration tested on HEK293 cells co-transfected with rat ... 15239663
D(2) dopamine receptor Ki = 17.1 nM 7.77 Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells... 27035329
D(2) dopamine receptor EC50 = 32.2 nM 7.49 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells assesse... 28300398
D(2) dopamine receptor EC50 = 35.0 nM 7.46 In vitro effective concentration tested on HEK293 cells co-transfected with ferr... 15239663
D(2) dopamine receptor Ki = 46.3 nM 7.33 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D2 receptor expressed... 28300398
D(2) dopamine receptor EC50 = 60.1 nM 7.22 Agonist activity at human D2 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 64.7 nM 7.19 Agonist activity at recombinant human D2 receptor expressing in CHOp cells asses... 27035329
5-hydroxytryptamine receptor 1A Ki = 73.0 nM 7.14 Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displaceme... 9057850
D(2) dopamine receptor EC50 = 74.8 nM 7.13 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(2) dopamine receptor Ki = 80.6 nM 7.09 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34699207
D(2) dopamine receptor EC50 = 165.0 nM 6.78 In vitro effective concentration tested on HEK293 cells co-transfected with huma... 15239663
D(3) dopamine receptor EC50 = 186.0 nM 6.73 Agonist activity at human D3 receptor transfected in HEK293T cells by BRET based... 27035329
D(2) dopamine receptor EC50 = 501.2 nM 6.3 Agonist activity at renilla luciferase-tagged human dopamine D2 receptor express... 28300398
D(2) dopamine receptor EC50 = 543.3 nM 6.26 Agonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpre... 28300398
D(3) dopamine receptor Ki = 546.0 nM 6.26 Displacement of [3H]7-OH-DPAT from human D3 receptor transfected in HEK293 cells... 27035329
D(3) dopamine receptor Ki = 573.0 nM 6.24 Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed... 28300398
D(3) dopamine receptor EC50 = 669.0 nM 6.17 Agonist activity at recombinant human D3 receptor expressing in CHOp cells asses... 27035329
D(3) dopamine receptor Ki = 784.0 nM 6.11 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34699207

Literature References

PubMed DOI Target Context # Activities
28300398 10.1021/acs.jmedchem.6b01875 D(2) dopamine receptor 9
27035329 10.1021/acs.jmedchem.5b01612 D(2) dopamine receptor 7
27035329 10.1021/acs.jmedchem.5b01612 D(3) dopamine receptor 6
15239663 10.1021/jm030505a D(2) dopamine receptor 6
9057850 10.1021/jm960360q Mus musculus 4
27035329 10.1021/acs.jmedchem.5b01612 Unchecked 4
15239663 10.1021/jm030505a D(4) dopamine receptor 3
9057850 10.1021/jm960360q ADMET 3
34699207 10.1021/acs.jmedchem.1c01433 D(3) dopamine receptor 2
34699207 10.1021/acs.jmedchem.1c01433 D(2) dopamine receptor 2
34699207 10.1021/acs.jmedchem.1c01433 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
9057850 10.1021/jm960360q D(4) dopamine receptor 1
9057850 10.1021/jm960360q 5-hydroxytryptamine receptor 2A 1
9057850 10.1021/jm960360q Opioid receptors; mu/kappa/delta 1
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
9057850 10.1021/jm960360q GABA-A receptor; anion channel 1
9057850 10.1021/jm960360q Adrenergic receptor alpha-2 1
9057850 10.1021/jm960360q Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine