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Compound Detail

CHEMBL274323

ASPARTIC ACID
🧪 Phase III
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🧪 Phase III
N[C@@H](CC(=O)O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274323
Name ASPARTIC ACID
Phase Phase III
Structure Type MOL
InChI Key CKLJMWTZIZZHCS-REOHCLBHSA-N

Known Names

Acide aspartique Acido aspartico Aspartate Aspartic acid Aspartic acid, l- Aspartic acid,l Deamidated asparagine FEMA NO. 3656 L-aspartic acid NSC-3973
8
Targets
18
Activities
4
Assay Types
8
PK Parameters
20
Publications
10
Known Names

Molecular Properties

133.1
MW (Da)
-1.13
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 1979

Extended Properties

Molecular Formula C4H7NO4
MW 133.10
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 1.08

Activity Summary

IC50 10 meas. best 5.79
Kd 3 meas. best 9.0
Ki 3 meas. best 6.16
EC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate transporter homolog
CHEMBL4296295
 Kd 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 Kd 8.7 7.865 2.0 2
Unchecked
CHEMBL612545
 Ki 6.16 6.16 700.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.79 5.395 1638.0 2
Excitatory amino acid transporter 1
CHEMBL3085
 IC50 5.03 5.03 9300.0 2
Excitatory amino acid transporter 4
CHEMBL3700
 IC50 4.96 4.96 10964.8 2
Excitatory amino acid transporter 1
CHEMBL3085
 EC50 4.82 4.82 15000.0 1
Excitatory amino acid transporter 3
CHEMBL2721
 IC50 4.71 4.705 19498.5 2
Excitatory amino acid transporter 2
CHEMBL4973
 IC50 4.5 4.49 32000.0 2
4-hydroxy-tetrahydrodipicolinate synthase
CHEMBL4083
 Ki 4.05 4.05 90000.0 1

Pharmacokinetic Data

Parameter Value Units Species
KA 48.0 uM -
KA 130.0 uM -
KA 60.0 uM -
KA 5.2 uM Homo sapiens
KA 100.0 uM Homo sapiens
KA 0.3 uM Leishmania chagasi
KA 18.7 uM Trypanosoma cruzi
T1/2 2.867 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate transporter homolog Kd = 1.0 nM 9.0 Binding affinity to Pyrococcus horikoshii sodium-coupled aspartate transporter L... 17230192
Unchecked Kd = 2.0 nM 8.7 Binding affinity to Pyrococcus horikoshii sodium-coupled aspartate transporter 17230192
Unchecked Kd = 94.0 nM 7.03 Binding affinity to Pyrococcus horikoshii sodium-coupled aspartate transporter b... 17230192
Unchecked Ki = 700.0 nM 6.16 Competitive inhibition of pyruvate carboxylase (unknown origin) assessed as inhi... 34931827
Glutamate NMDA receptor IC50 = 1638.0 nM 5.79 Compound was evaluated for the inhibition of [3H]-CGS-19,755 binding at N-methyl... 1361579
Excitatory amino acid transporter 1 IC50 = 9300.0 nM 5.03 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 1 IC50 = 9332.54 nM 5.03 Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Glutamate NMDA receptor IC50 = 10000.0 nM 5.0 Displacement of [3H]CPP from N-methyl-D-aspartate glutamate receptor in rat brai... 1533422
Excitatory amino acid transporter 4 IC50 = 11000.0 nM 4.96 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 4 IC50 = 10964.78 nM 4.96 Inhibition of rat EAAT4 expressed in tsA201 cells assessed as reduction in [3H]-... 30011368
Excitatory amino acid transporter 1 EC50 = 15000.0 nM 4.82 Substrate uptake by the Excitatory Amino Acid Transporter 1 (EAAT1, SLC1A3) as a... -
Excitatory amino acid transporter 3 IC50 = 19498.45 nM 4.71 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 3 IC50 = 20000.0 nM 4.7 Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 32000.0 nM 4.5 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
Excitatory amino acid transporter 2 IC50 = 33113.11 nM 4.48 Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H... 30011368
4-hydroxy-tetrahydrodipicolinate synthase Ki = 90000.0 nM 4.05 Reversible inhibition of Escherichia coli dihydrodipicolinate synthase using ASA... -

Literature References

PubMed DOI Target Context # Activities
7086840 10.1021/jm00347a013 ADMET 6
7086840 10.1021/jm00347a013 H4 3
17230192 10.1038/nature05455 Unchecked 3
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 2 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
7252987 10.1021/jm00138a026 Canis familiaris 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1039/C9MD00107G 4-hydroxy-tetrahydrodipicolinate synthase 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
30048132 10.1021/acs.jmedchem.8b01007 Large neutral amino acids transporter small subunit 1 2
30011368 10.1021/acs.jmedchem.8b00700 Excitatory amino acid transporter 1 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
7086840 10.1021/jm00347a013 7800C1 cell line 1
11934582 10.1016/s0960-894x(02)00121-x Carbonic anhydrase 1 1
7086840 10.1021/jm00347a013 MH1C1 1
3656360 10.1021/jm00393a031 No relevant target 1

Data from ChEMBL 36 via Core Engine