CYSTEINE
ID: CHEMBL863
Name: CYSTEINE
Max Phase:
Approved
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First Approval: 1986
Molecular Formula: C3H7NO2S
Molecular Weight: 121.16
Molecule Type: Small molecule
Synonyms and Trade Names:
CISTEINA
Cysteine
CYSTEINE
Cysteine Hydrochloride
CYSTEINUM
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
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corresponding source.
Alternative forms of compound CHEMBL863
5
Showing 1-4
out of 4 records
# | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|---|---|---|---|---|---|
1. |
Liver Diseases
|
liver disease
| 4 | |||
2. |
Protoporphyria, Erythropoietic
|
erythropoietic protoporphyria
| 3 | |||
3. |
Uremia
|
uremia
| 2 | |||
4. |
Vitamin D Deficiency
|
vitamin D deficiency
| 0.5 |
Showing 1-4
out of 4 records
Compounds similar to CHEMBL863
Compounds with at least 85% similarity.
1
2
3
1 - 3 out of 3
Showing data from CHEMBL863 (CYSTEINE) and its 1 alternative forms.
Bioactivity Summary
Total
121
Activity
AC50
IC50
Inhibition
Ratio
EC50
Ki
deltaA
pKa
T1/2
DILI_Concern
DILI_severity_class
Drug uptake
Inhibitory concentration
LD50
Log 1/T
LogP
pKi
Showing data from CHEMBL863 (CYSTEINE) and its 1 alternative forms.
Assay Summary
Total
111
F - Functional
B - Binding
P - Physicochemical
A - ADME
T - Toxicity
Showing data from CHEMBL863 (CYSTEINE) and its 1 alternative forms.
Target Summary
Total
52
Enzyme
Membrane receptor
N/A
Transporter
Transcription factor
Epigenetic regulator
Ion channel
Other cytosolic protein
Histogram Settings
|
Total
42
Journal:
J Med Chem
N/A
Bioorg Med Chem Lett
Bioorg Med Chem
J Nat Prod
Medchemcomm
J Biol Chem
Med Chem Res
Drug Discov Today
Eur J Med Chem
Nat Commun
The table below displays ChEMBL targets which are predicted to interact with CYSTEINE (CHEMBL863). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CYSTEINE (CHEMBL863) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
---|---|---|---|---|---|
CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
121.16
Molecular Weight (Monoisotopic):
121.0197
AlogP:
-0.67
#Rotatable Bonds:
2
Polar Surface Area:
63.32
Molecular Species:
ZWITTERION
HBA:
3
HBD:
3
#RO5 Violations:
0
HBA (Lipinski):
3
HBD (Lipinski):
3
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
2.35
CX Basic pKa:
9.05
CX LogP:
-2.79
CX LogD:
-2.80
Aromatic Rings:
0
Heavy Atoms:
7
QED Weighted:
0.42
Np Likeness Score:
1.14
UniChem Connectivity Layer Cross References for
CHEMBL863
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
Match | Identical Component | S | I | P |
---|---|---|---|---|
CHEMBL863 | ||||
CHEMBL171281 | ||||
CHEMBL54943 | ||||
DB00151 | ||||
DB03201 |
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