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Compound Detail

CHEMBL701

BACLOFEN
💊 Approved Drug
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💊 Approved Drug
NCC(CC(=O)O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL701
Name BACLOFEN
Phase Approved
Structure Type MOL
InChI Key KPYSYYIEGFHWSV-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

(rs)-baclofen BA-34,647 BA-34647 Baclofen Baclofene Baclofeno Baclospas-10 Fleqsuvy Gablofen Kemstro Lioresal Lioresal intrath +5 more
6
Targets
19
Activities
3
Assay Types
9
PK Parameters
20
Publications
17
Known Names
20
Indications
1
Mechanisms

Molecular Properties

213.7
MW (Da)
1.86
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1977
Availability Prescription
Chirality Racemic

Routes of Administration

Oral Parenteral

Flags

Black Box Warning Natural Product
USAN Year 1971

Extended Properties

Molecular Formula C10H12ClNO2
MW 213.66
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.05

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
GABA-B receptor agonist AGONIST GABA-B receptor ✓ ✓

Indications

Brain Injuries Brain Injuries, Traumatic Cerebral Palsy Multiple Sclerosis Muscle Rigidity Muscle Spasticity Spinal Cord Diseases Spinal Cord Injuries Alcoholism Charcot-Marie-Tooth Disease Gastroesophageal Reflux Pain Substance Withdrawal Syndrome Carcinoma, Hepatocellular Cocaine-Related Disorders Fragile X Syndrome Marijuana Abuse Paget Disease, Extramammary Substance-Related Disorders Tobacco Use Disorder

ATC Classification

M03BX01
baclofen
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: MUSCLE RELAXANTS

Drug Warnings

Black Box Warning
musculoskeletal toxicity
Country: United States
Black Box Warning
psychiatric toxicity
Country: United States
Black Box Warning
neurotoxicity
Country: United States

Activity Summary

IC50 15 meas. best 7.52
EC50 2 meas. best 6.12
Ki 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.52 7.52 30.0 1
GABA B receptor
CHEMBL2111474
 IC50 7.52 6.84 30.0 8
GABA-B receptor
CHEMBL2111463
 IC50 7.46 7.38 35.0 2
Unchecked
CHEMBL612545
 Ki 6.66 6.66 220.0 1
Unchecked
CHEMBL612545
 IC50 6.44 6.44 360.0 1
Unchecked
CHEMBL612545
 EC50 6.12 6.12 750.0 1
GABA-B receptor
CHEMBL2111463
 EC50 5.77 5.77 1700.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.75 5.75 1800.0 1
GABA-B receptor
CHEMBL2111463
 Ki 5.22 5.22 6000.0 1
Cavia porcellus
CHEMBL369
 IC50 5.19 5.19 6400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.72 mL.min-1.kg-1 Homo sapiens
Cmax 748.85 nM Homo sapiens
F 70.0 % Homo sapiens
Fu 1.0 - Rattus norvegicus
Fu 0.98 - Rattus norvegicus
T1/2 3.75 hr Homo sapiens
Tmax 1.0 hr Homo sapiens
Vd 1.7 L.kg-1 Rattus norvegicus
Vd 0.81 L.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 30.0 nM 7.52 Displacement of [3H]GABA from Gamma-aminobutyric acid A (GABA-A) receptor in rat... 2995665
GABA B receptor IC50 = 30.0 nM 7.52 In vitro displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor s... -
GABA-B receptor IC50 = 35.0 nM 7.46 Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor o... 7650684
GABA-B receptor IC50 = 50.0 nM 7.3 Percent inhibition against GABA-B receptor at 1 uM 16250647
GABA B receptor IC50 = 60.0 nM 7.22 Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor in rat... 2995665
GABA B receptor IC50 = 107.0 nM 6.97 Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor o... 7650684
GABA B receptor IC50 = 180.0 nM 6.75 Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B recepto... 1652022
GABA B receptor IC50 = 200.0 nM 6.7 Displacement of [3H]baclofen from Gamma-aminobutyric acid type B receptor of rat... 3031294
GABA B receptor IC50 = 200.0 nM 6.7 Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain sy... -
Unchecked Ki = 220.0 nM 6.66 Displacement of [3H]GABA from GABABreceptor in rat brain synaptic membranes 18578471
GABA B receptor IC50 = 330.0 nM 6.48 Inhibition of [3H]baclofen binding to rat gamma-aminobutyric acid type B recepto... 1652022
Unchecked IC50 = 360.0 nM 6.44 Competitive inhibition of rat brain GABAB receptor after 30 mins by liquid scint... 23886812
GABA B receptor IC50 = 420.0 nM 6.38 Displacement of [3H]baclofen from gamma-aminobutyric-acid B receptor 1849996
Unchecked EC50 = 750.0 nM 6.12 Agonist activity at human recombinant GABABreceptor expressed in CHO-K1 cells as... 18578471
GABA-B receptor EC50 = 1700.0 nM 5.77 Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assess... 23428109
Rattus norvegicus IC50 = 1800.0 nM 5.75 The inhibitory concentration of compound against sodium dependent [3H]GABA synap... 2995665
GABA-B receptor Ki = 6000.0 nM 5.22 Displacement of [3H]CGP54626 from GABA-B receptor (unknown origin) by radioligan... 25856547
Cavia porcellus IC50 = 6400.0 nM 5.19 Compound was tested for its effect on EFS stimulated neuronal cholinergic contra... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 526
18693017 10.1016/j.bmc.2008.07.064 Mus musculus 22
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 6
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 5
2724304 10.1021/jm00126a033 Rattus norvegicus 4
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 4
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 4
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 4
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 4
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 4
19764786 10.1021/jm901036q Plasma 4
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 4
21149540 10.1124/dmd.110.035998 Brain 3
2724304 10.1021/jm00126a033 Mus musculus 3

Data from ChEMBL 36 via Core Engine