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Compound Detail

CHEMBL58832

ASPARAGINE
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NC(=O)C[C@H](N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58832
Name ASPARAGINE
Phase Preclinical
Structure Type MOL
InChI Key DCXYFEDJOCDNAF-REOHCLBHSA-N

Known Names

7ng0a2tuhq Asparagine Asparagine anhydrous L-asparagine anhydrous NSC-82391
1
Targets
5
Activities
1
Assay Types
4
PK Parameters
20
Publications
5
Known Names

Molecular Properties

132.1
MW (Da)
-1.73
ALogP
3
HBA
3
HBD
106.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C4H8N2O3
MW 132.12
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 0.80

Activity Summary

IC50 5 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amino acid transporter
CHEMBL3562161
 IC50 4.24 4.24 57200.0 1

Pharmacokinetic Data

Parameter Value Units Species
KA 11.3 uM Homo sapiens
KA 100.0 uM Homo sapiens
KA 4.76 uM Leishmania chagasi
KA 100.0 uM Trypanosoma cruzi

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amino acid transporter IC50 = 57200.0 nM 4.24 Inhibition of ASCT2 mediated [3H]-D-serine uptake in rat hippocampal astrocytes -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
7086840 10.1021/jm00347a013 H4 2
30007565 10.1016/j.bmc.2018.07.011 Unchecked 1
30007565 10.1016/j.bmc.2018.07.011 Carbonic anhydrase-like protein, putative 1
30007565 10.1016/j.bmc.2018.07.011 Carbonic anhydrase 2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
3656360 10.1021/jm00393a031 Unchecked 1
30007565 10.1016/j.bmc.2018.07.011 Carbonic anhydrase 1 1
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent dopamine transporter 1
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 1
37468498 10.1038/s41467-023-40064-9 Acetylcholinesterase 1
11278508 10.1074/jbc.m009462200 Monocarboxylate transporter 10 1
37468498 10.1038/s41467-023-40064-9 Sodium-dependent serotonin transporter 1
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine