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Compound Detail

CHEMBL396778

SAFINAMIDE
💊 Approved Drug
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💊 Approved Drug
C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396778
Name SAFINAMIDE
Phase Approved
Structure Type MOL
InChI Key NEMGRZFTLSKBAP-LBPRGKRZSA-N
Therapeutic ✓ Yes

Known Names

EMD 1195686 EMD-1195686 Safinamida Safinamide Xadago
5
Targets
86
Activities
4
Assay Types
30
PK Parameters
20
Publications
5
Known Names
4
Indications
1
Mechanisms

Molecular Properties

302.4
MW (Da)
2.37
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2015
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral
USAN Year 2011

Extended Properties

Molecular Formula C17H19FN2O2
MW 302.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.35

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Monoamine oxidase B inhibitor INHIBITOR Amine oxidase [flavin-containing] B ✓ ✓

Indications

Parkinson Disease Multiple System Atrophy Kidney Diseases Liver Diseases

ATC Classification

N04BD03
safinamide
Level 1: NERVOUS SYSTEM
Level 2: ANTI-PARKINSON DRUGS

Activity Summary

IC50 78 meas. best 8.29
Ki 6 meas. best 8.64
EC50 1 meas. best 4.82
Kd 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 8.64 7.936 2.3 5
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.29 7.5105 5.1 57
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 7.75 7.1567 18.0 6
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 7.52 4.69 30.0 7
Amine oxidase [flavin-containing] B
CHEMBL2039
 Kd 6.73 6.73 187.2 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.55 5.55 2800.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 EC50 4.82 4.82 15000.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 4.48 4.24 33000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 253.0 ng.hr.mL-1 Rattus norvegicus
AUC 795.0 ng.hr.mL-1 Rattus norvegicus
AUC 2120.0 ng.hr.mL-1 Macaca fascicularis
AUC 13100.0 ng.hr.mL-1 Macaca fascicularis
AUC 233.0 ng.hr.mL-1 Rattus norvegicus
AUC 536.0 ng.hr.mL-1 Rattus norvegicus
AUC 930.0 ng.hr.mL-1 Mus musculus
AUC 3050.0 ng.hr.mL-1 Mus musculus
CL 65.5 mL.min-1.kg-1 Rattus norvegicus
CL 34.6 mL.min-1.kg-1 Macaca fascicularis
CL 70.6 mL.min-1.kg-1 Rattus norvegicus
CL 34.7 mL.min-1.kg-1 Mus musculus
CL 2.8 mL.min-1.kg-1 Homo sapiens
CL 43.2 mL.min-1.kg-1 Mus musculus
CL 38.3 mL.min-1.kg-1 Rattus norvegicus
CL 43.2 mL.min-1.kg-1 Canis lupus familiaris
Cmax 932.69 nM Rattus norvegicus
Cmax 1399.04 nM Rattus norvegicus
Cmax 3572.02 nM Macaca fascicularis
Cmax 6515.63 nM Macaca fascicularis
Cmax 807.01 nM Rattus norvegicus
Cmax 489.5 nM Rattus norvegicus
Cmax 1418.89 nM Mus musculus
Cmax 2497.11 nM Mus musculus
F 63.2 % Rattus norvegicus
F 110.7 % Macaca fascicularis
F 48.5 % Rattus norvegicus
F 128.8 % Mus musculus
T1/2 1.03 hr Rattus norvegicus
T1/2 1.02 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B Ki = 2.29 nM 8.64 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B Ki = 2.29 nM 8.64 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B IC50 = 5.129 nM 8.29 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 30522087
Amine oxidase [flavin-containing] B IC50 = 5.18 nM 8.29 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 5.129 nM 8.29 Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... 31265934
Amine oxidase [flavin-containing] B IC50 = 5.18 nM 8.29 Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect c... 24955776
Amine oxidase [flavin-containing] B Ki = 5.4 nM 8.27 Inhibition of human recombinant soluble MAO-B expressed in Pichia pastoris incub... 25600407
Amine oxidase [flavin-containing] B IC50 = 6.0 nM 8.22 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... 28273563
Amine oxidase [flavin-containing] B IC50 = 7.0 nM 8.15 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... 32949963
Amine oxidase [flavin-containing] B IC50 = 7.0 nM 8.15 Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated... 35397400
Amine oxidase [flavin-containing] B IC50 = 7.0 nM 8.15 Inhibition of human recombinant MAO-B 36857812
Amine oxidase [flavin-containing] B IC50 = 7.67 nM 8.12 Inhibition of human MAO-B 24139167
Amine oxidase [flavin-containing] B IC50 = 7.67 nM 8.12 Inhibition of recombinant human MAO-B expressed in baculovirus-infected insect c... 23631427
Amine oxidase [flavin-containing] B IC50 = 7.7 nM 8.11 Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells usi... 30404719
Amine oxidase [flavin-containing] B IC50 = 8.0 nM 8.1 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI cell... 32882609
Amine oxidase [flavin-containing] B IC50 = 8.0 nM 8.1 Inhibition of human recombinant MAO-B using para-tyramine as substrate by Amplex... 39256214
Amine oxidase [flavin-containing] B IC50 = 8.913 nM 8.05 Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine a... 37797083
Amine oxidase [flavin-containing] B IC50 = 9.0 nM 8.05 Inhibition of human brain MAO-B using [14C]-phenylethylamine substrate after 20 ... 24955776
Amine oxidase [flavin-containing] B IC50 = 9.0 nM 8.05 Reversible inhibition of human MAOB 30404719
Amine oxidase [flavin-containing] B IC50 = 14.0 nM 7.85 Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... 38746894

Literature References

PubMed DOI Target Context # Activities
37001389 10.1016/j.ejmech.2023.115308 ADMET 35
34871839 10.1016/j.ejmech.2021.114025 ADMET 19
25600407 10.1016/j.bmc.2014.12.063 Amine oxidase [flavin-containing] B 7
20394379 10.1021/jm100185c Mus musculus 6
36716641 10.1016/j.ejmech.2023.115142 Mus musculus 5
24955776 10.1021/jm500729a Amine oxidase [flavin-containing] B 5
38894921 10.1021/acsmedchemlett.3c00532 Amine oxidase [flavin-containing] B 4
38838545 10.1016/j.ejmech.2024.116566 Amine oxidase [flavin-containing] B 4
31265934 10.1016/j.ejmech.2019.06.041 Amine oxidase [flavin-containing] B 4
23631427 10.1021/jm400336x Amine oxidase [flavin-containing] B 3
35195417 10.1021/acs.jmedchem.1c01784 Amine oxidase [flavin-containing] B 3
38838545 10.1016/j.ejmech.2024.116566 Mus musculus 3
36716641 10.1016/j.ejmech.2023.115142 Amine oxidase [flavin-containing] B 3
27244485 10.1021/acs.jmedchem.6b00527 Amine oxidase [flavin-containing] B 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
30404719 10.1016/j.bmcl.2018.10.048 Amine oxidase [flavin-containing] B 3
35397400 10.1016/j.ejmech.2022.114329 Amine oxidase [flavin-containing] B 3
30522087 10.1016/j.ejmech.2018.11.009 Amine oxidase [flavin-containing] B 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30522087 10.1016/j.ejmech.2018.11.009 No relevant target 2

Data from ChEMBL 36 via Core Engine