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Compound Detail

CHEMBL43068

VALINE
🧪 Phase II
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🧪 Phase II
CC(C)[C@H](N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43068
Name VALINE
Phase Phase II
Structure Type MOL
InChI Key KZSNJWFQEVHDMF-BYPYZUCNSA-N

Known Names

L-valine NSC-76038 Valina Valine
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names
1
Indications

Molecular Properties

117.2
MW (Da)
0.05
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Year 1979

Extended Properties

Molecular Formula C5H11NO2
MW 117.15
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness 0.83

Indications

Renal Insufficiency, Chronic

Activity Summary

EC50 1 meas.
IC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Large neutral amino acids transporter small subunit 1
CHEMBL4459
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Large neutral amino acids transporter small subunit 1 IC50 = 68000.0 nM 4.17 Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed a... 30048132

Literature References

PubMed DOI Target Context # Activities
23324083 10.1021/jm301407k No relevant target 7
23324083 10.1021/jm301407k Lipopolysaccharide (LPS) 5
23324083 10.1021/jm301407k RAW264.7 5
23324083 10.1021/jm301407k ADMET 4
16759105 10.1021/jm0511029 Solute carrier family 15 member 1 4
30048132 10.1021/acs.jmedchem.8b01007 Large neutral amino acids transporter small subunit 1 3
23324083 10.1021/jm301407k Escherichia coli 3
23324083 10.1021/jm301407k Staphylococcus aureus 3
9305806 10.1016/s0304-4165(97)00041-x Vicia faba 3
22436388 10.1016/j.bmc.2012.02.028 Molecular identity unknown 1
11278508 10.1074/jbc.m009462200 Monocarboxylate transporter 10 1
19520580 10.1016/j.bmc.2009.05.042 Histone deacetylase 1
12729634 10.1016/s0960-894x(03)00280-4 Unchecked 1
3656360 10.1021/jm00393a031 No relevant target 1
3656360 10.1021/jm00393a031 Unchecked 1
23324083 10.1021/jm301407k NIH3T3 1
23324083 10.1021/jm301407k Candida albicans 1
23324083 10.1021/jm301407k Aspergillus fumigatus 1
23324083 10.1021/jm301407k Cryptococcus neoformans 1
34726055 10.1021/acs.jmedchem.1c00981 Pyruvate kinase PKM 1

Data from ChEMBL 36 via Core Engine