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Compound Detail

CHEMBL1303

ROTIGOTINE
💊 Approved Drug
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💊 Approved Drug
CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1303
Name ROTIGOTINE
Phase Approved
Structure Type MOL
InChI Key KFQYTPMOWPVWEJ-INIZCTEOSA-N
Therapeutic ✓ Yes

Known Names

Leganto Neupro Rotigotina Rotigotine SPM 962 SPM-962
6
Targets
13
Activities
2
Assay Types
4
PK Parameters
20
Publications
6
Known Names
6
Indications
1
Mechanisms

Molecular Properties

315.5
MW (Da)
4.27
ALogP
3
HBA
1
HBD
23.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2006
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Topical

Flags

Natural Product
USAN Year 2004

Extended Properties

Molecular Formula C19H25NOS
MW 315.48
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.04

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
D2-like dopamine receptor agonist AGONIST D2-like dopamine receptor ✓ ✓

Indications

Parkinson Disease Restless Legs Syndrome Alzheimer Disease Fibromyalgia Stroke Substance-Related Disorders

ATC Classification

N04BC09
rotigotine
Level 1: NERVOUS SYSTEM
Level 2: ANTI-PARKINSON DRUGS

Activity Summary

Ki 8 meas. best 10.22
EC50 5 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 10.22 9.38 0.1 3
D(2) dopamine receptor
CHEMBL217
 EC50 9.15 8.5975 0.7 4
D(3) dopamine receptor
CHEMBL234
 Ki 8.4 8.4 4.0 2
D(2) dopamine receptor
CHEMBL3998
 Ki 7.82 7.82 15.0 1
D(1A) dopamine receptor
CHEMBL2056
 EC50 7.55 7.55 28.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.26 7.26 55.0 1
D(1A) dopamine receptor
CHEMBL2967
 Ki 6.3 6.3 500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 91.67 mL.min-1.kg-1 Rattus norvegicus
F 5.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 0.09667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.06 nM 10.22 In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cell... 12086487
D(2) dopamine receptor Ki = 0.06 nM 10.22 Binding affinity was evaluated by calculating competition for [3H]N-0437 binding... 8863800
D(2) dopamine receptor EC50 = 0.7 nM 9.15 Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed a... 24296012
D(2) dopamine receptor EC50 = 3.2 nM 8.49 Agonist activity at human D2S receptor expressed in HEK293T cell membranes coexp... 28489379
D(3) dopamine receptor Ki = 4.0 nM 8.4 In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cell... 12086487
D(3) dopamine receptor Ki = 3.99 nM 8.4 Binding affinity was evaluated by calculating competition for [3H]spiperone bind... 8863800
D(2) dopamine receptor EC50 = 4.1 nM 8.39 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
D(2) dopamine receptor EC50 = 4.4 nM 8.36 Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing ... 28489379
D(2) dopamine receptor Ki = 15.0 nM 7.82 Binding affinity of compound for Dopamine receptor D2 using [3H]N-0437 12570379
D(2) dopamine receptor Ki = 20.0 nM 7.7 Binding affinity was evaluated by calculating competition for [3H]spiperone bind... 8863800
D(1A) dopamine receptor EC50 = 28.0 nM 7.55 Agonist activity at human recombinant dopamine D1 receptor expressed in CHO cell... 24296012
D(4) dopamine receptor Ki = 55.0 nM 7.26 Binding affinity was evaluated by calculating competition for [3H]spiperone bind... 8863800
D(1A) dopamine receptor Ki = 500.0 nM 6.3 Binding affinity of compound for Dopamine receptor D1 using [3H]-SCH- 23390 12570379

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 U2OS 304
28489379 10.1021/acs.jmedchem.7b00363 D(2) dopamine receptor 6
23730937 10.1021/jm400520c Rattus norvegicus 4
24296012 10.1016/j.bmc.2013.11.012 Rattus norvegicus 4
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 3
- 10.6019/CHEMBL5058564 HEK-293T 3
- 10.6019/CHEMBL5058564 U2OS 3
- 10.6019/CHEMBL5058564 Fibroblast 3
28489379 10.1021/acs.jmedchem.7b00363 Liver 3
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24296012 10.1016/j.bmc.2013.11.012 D(1A) dopamine receptor 2
24296012 10.1016/j.bmc.2013.11.012 D(2) dopamine receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
8863800 10.1021/jm960345l D(2) dopamine receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2

Data from ChEMBL 36 via Core Engine