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Compound Detail

CHEMBL301742

ARBACLOFEN
🧪 Phase III
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🧪 Phase III
NC[C@H](CC(=O)O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301742
Name ARBACLOFEN
Phase Phase III
Structure Type MOL
InChI Key KPYSYYIEGFHWSV-QMMMGPOBSA-N

Known Names

(r)-baclofen Arbaclofen Arbaclofene Arbaclofeno Baclofen (r)-form Baclofen, (r)- Baclofen, r(-)- Baclofen, r- D-baclofen R-(-)-baclofen STX-209 STX209
5
Targets
13
Activities
2
Assay Types
1
PK Parameters
20
Publications
12
Known Names
3
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
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 2010

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

Child Development Disorders, Pervasive Fragile X Syndrome Muscle Spasticity

Activity Summary

IC50 9 meas. best 7.82
EC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-B receptor
CHEMBL2111463
 IC50 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 IC50 7.82 6.5725 15.0 4
GABA B receptor
CHEMBL2111474
 IC50 7.5 7.175 32.0 2
Unchecked
CHEMBL612545
 EC50 7.1 6.2 79.4 2
Rattus norvegicus
CHEMBL376
 IC50 6.48 6.48 330.0 1
GABA-B receptor
CHEMBL2111463
 EC50 6.0 6.0 1000.0 1
Cavia porcellus
CHEMBL369
 EC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-B receptor IC50 = 15.0 nM 7.82 Inhibition of [3H]-baclofen binding to Gamma-aminobutyric acid type B receptor o... 7650684
Unchecked IC50 = 15.0 nM 7.82 Displacement of [3H]baclofen from GABA-B receptor in cat cerebellum 25856547
GABA B receptor IC50 = 32.0 nM 7.5 Inhibition of [3H]CGP-27492 binding to Gamma-aminobutyric acid type B receptor o... 7650684
Unchecked EC50 = 79.43 nM 7.1 Agonist activity against human GABAB receptor expressed in HEK cells assessed as... 21920749
GABA B receptor IC50 = 140.0 nM 6.85 Displacement of [3H]GABA from Gamma-aminobutyric acid type B receptor 10354414
Unchecked IC50 = 325.0 nM 6.49 The compound was tested for blockade of the monosynaptic reflexes in the hemisec... 7650684
Rattus norvegicus IC50 = 330.0 nM 6.48 The compound was tested for inhibition of release of [3H]GABA from rat cortical ... 7650684
Unchecked IC50 = 330.0 nM 6.48 Inhibitory concentration against binding of (R)-(-)-[3H]-baclofen to GABAB sites... 11356116
GABA-B receptor EC50 = 1000.0 nM 6.0 Agonist activity at human GABA-B B1/B2 receptor expressed in HEK293 cells assess... 23428109
Unchecked IC50 = 3162.28 nM 5.5 Displacement of [3H]CGP54626 from rat GABAB receptor 21920749
Unchecked EC50 = 5000.0 nM 5.3 Induction of GABAB receptor-mediated GIRK currents in rat hippocampal pyramidal ... 21920749
Cavia porcellus EC50 = 11000.0 nM 4.96 The compound was tested for inhibition of electrically evoked muscle contraction... 10354414

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
7650684 10.1021/jm00017a015 Rattus norvegicus 3
21920749 10.1016/j.bmcl.2011.08.006 Unchecked 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
10354414 10.1021/jm990076+ Cavia porcellus 2
7650684 10.1021/jm00017a015 Unchecked 2
10354414 10.1021/jm990076+ GABA-A receptor; anion channel 1
10354414 10.1021/jm990076+ GABA B receptor 1
2579237 10.1021/jm00381a019 Sodium channel alpha subunits; brain (Types I, II, III) 1
11356116 10.1021/jm0100133 Unchecked 1
21920749 10.1016/j.bmcl.2011.08.006 Mus musculus 1
23428109 10.1021/jm301805e GABA-A receptor; alpha-1/beta-2/gamma-2 1
23428109 10.1021/jm301805e GABA-B receptor 1
25856547 10.1021/jm5018913 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
31307886 10.1016/j.bmcl.2019.06.043 ADMET 1
7650684 10.1021/jm00017a015 GABA B receptor 1
7650684 10.1021/jm00017a015 GABA-A receptor; anion channel 1
7650684 10.1021/jm00017a015 GABA-B receptor 1

Data from ChEMBL 36 via Core Engine