CYSTEINE


ID: CHEMBL863
Name: CYSTEINE
Max Phase:
Approved Learn more
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:
Alternative forms of compound CHEMBL863
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Parent:

CYSTEINE
Alternative Forms:

CYSTEINE HYDROCHLORIDE
1
1 out of 1
Showing 1-4 out of 4 records
#MESH IDMESH HeadingEFO IDsEFO TermsMax Phase for IndicationReferences
1.
Liver Diseases
liver disease
4
2.
Protoporphyria, Erythropoietic
erythropoietic protoporphyria
3
3.
Uremia
uremia
2
FromClinicalTrials
4.
Vitamin D Deficiency
vitamin D deficiency
0.5
FromClinicalTrials
Showing 1-4 out of 4 records
Compounds similar to CHEMBL863
Compounds with at least 85% similarity.


CYSTEINE HYDROCHLORIDE
Similarity: 100.00
1

Similarity: 100.00
2
CYSTEINE
Similarity: 100.00
3
1 - 3 out of 3
Showing data from CHEMBL863 (CYSTEINE) and its 1 alternative forms.
Bioactivity Summary
Activity AC50 IC50 Inhibition Ratio
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
F - Func... B - Binding P - Phys...
Total
111
F - Functional
B - Binding
P - Physicochemical
A - ADME
T - Toxicity
Showing data from CHEMBL863 (CYSTEINE) and its 1 alternative forms.
Target Summary
Enzyme Membrane... N/A Transporter Transcri...
Total
52
Enzyme
Membrane receptor
N/A
Transporter
Transcription factor
Epigenetic regulator
Ion channel
Other cytosolic protein
Histogram Settings


0.67 1.33 2 2.67 3.33 4 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 32... Year→
|
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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseinactiveinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
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
Alert SetPriorityAlerts
Glaxo8
Alert ID: 79183651 Alert Name: I5 Thiols
1
1 out of 1
BMS7
Alert ID: 81267854 Alert Name: thiol_warhead
1
1 out of 1
Dundee4
Alert ID: 80878994 Alert Name: thiol
1
1 out of 1
MLSMR3
Alert ID: 81429658 Alert Name: thiol
1
1 out of 1
UniChem Connectivity Layer Cross References for CHEMBL863

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
DrugBank
MatchIdentical ComponentSIP
CHEMBL863
CHEMBL171281
CHEMBL54943
DB00151
DB03201
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