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Compound Detail

CHEMBL297569

BETA-ALANINE
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Basic Information

ChEMBL ID CHEMBL297569
Name BETA-ALANINE
Phase Preclinical
Structure Type MOL
InChI Key UCMIRNVEIXFBKS-UHFFFAOYSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

89.1
MW (Da)
-0.58
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C3H7NO2
MW 89.09
Aromatic Rings 0
Heavy Atoms 6
NP-Likeness 0.66

Activity Summary

IC50 16 meas. best 4.94
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 4.94 4.94 11600.0 1
GABA transporter 4
CHEMBL3699
 IC50 4.66 4.56 21877.6 2
GABA transporter 3
CHEMBL5205
 IC50 4.66 4.42 21877.6 2
Unchecked
CHEMBL612545
 IC50 4.46 4.46 34673.7 1
Sodium- and chloride-dependent GABA transporter 3
CHEMBL5208
 IC50 4.38 4.38 41200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor ionotropic, NMDA 1 IC50 = 11600.0 nM 4.94 Inhibitory concentration required to inhibit [3H]strychnine binding to N-methyl-... 1310117
GABA transporter 4 IC50 = 21877.62 nM 4.66 Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells 21353350
GABA transporter 3 IC50 = 21877.62 nM 4.66 Inhibition of GABA uptake at murine GAT-2 expressed in HEK293 cells 23770450
Unchecked IC50 = 34673.69 nM 4.46 Inhibition of mouse GAT4-mediated [3H]GABA uptake expressed in human HEK cells 21353350
GABA transporter 4 IC50 = 34673.69 nM 4.46 Inhibition of GABA uptake at murine GAT-3 expressed in HEK293 cells 23770450
Sodium- and chloride-dependent GABA transporter 3 IC50 = 41200.0 nM 4.38 Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake af... 23886812
Sodium- and chloride-dependent GABA transporter 3 IC50 = 41200.0 nM 4.38 Inhibition of human GAT3 transfected in CHO cells assessed as [3H]GABA uptake af... 25147609
GABA transporter 3 IC50 = 66069.34 nM 4.18 Inhibition of mouse GTA 3 receptor 31901745

Literature References

PubMed DOI Target Context # Activities
21641210 10.1016/j.bmcl.2011.05.021 Pantothenate synthetase 5
16220989 10.1021/jm050490b CD40 mRNA 3
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 3 2
21955456 10.1016/j.bmc.2011.08.058 Proton-coupled amino acid transporter 1 2
11714598 10.1016/s0960-894x(01)00608-4 Hairpin ribozyme RNA 2
11827462 10.1006/geno.2001.6678 SLC16A10 protein 1
31901745 10.1016/j.ejmech.2019.111920 GABA transporter 4 1
25147609 10.1021/ml500134k Sodium- and chloride-dependent GABA transporter 3 1
24249037 10.1007/s11095-013-1232-z No relevant target 1
23886812 10.1016/j.bmc.2013.06.063 Sodium- and chloride-dependent GABA transporter 2 1
23886812 10.1016/j.bmc.2013.06.063 Sodium- and chloride-dependent GABA transporter 3 1
23770450 10.1016/j.ejmech.2013.04.063 Sodium- and chloride-dependent GABA transporter 1 1
23770450 10.1016/j.ejmech.2013.04.063 GABA transporter 2 1
23770450 10.1016/j.ejmech.2013.04.063 GABA transporter 3 1
23770450 10.1016/j.ejmech.2013.04.063 GABA transporter 4 1
21353350 10.1016/j.ejmech.2011.01.042 Unchecked 1
21353350 10.1016/j.ejmech.2011.01.042 GABA transporter 4 1
21353350 10.1016/j.ejmech.2011.01.042 GABA transporter 3 1
21353350 10.1016/j.ejmech.2011.01.042 Sodium- and chloride-dependent GABA transporter 1 1
1310117 10.1021/jm00080a006 Glutamate receptor ionotropic, NMDA 1 1

Data from ChEMBL 36 via Core Engine