CHEMBL171281


ID: CHEMBL171281
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C3H7NO2S
Molecular Weight: 121.16
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the corresponding source.
Alternative forms of compound CHEMBL171281
Click the button below to see the parent and its alternative forms in a new page.

Browse All
Parent:

---
Compounds similar to CHEMBL171281
Compounds with at least 85% similarity.


CYSTEINE HYDROCHLORIDE
Similarity: 100.00
1
CYSTEINE
Similarity: 100.00
2
CYSTEINE
Similarity: 100.00
3
1 - 3 out of 3
Bioactivity Summary
Potency Activity Ki
Total
7
Potency
Activity
Ki
Assay Summary
B - Binding F - Func...
Total
7
B - Binding
F - Functional
Target Summary
Enzyme Other cy... Transcri...
Total
5
Enzyme
Other cytosolic protein
Transcription factor

The table below displays ChEMBL targets which are predicted to interact with CHEMBL171281. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL171281 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: 79187225 Alert Name: I5 Thiols
1
1 out of 1
BMS7
Alert ID: 81267928 Alert Name: thiol_warhead
1
1 out of 1
Dundee4
Alert ID: 80882568 Alert Name: thiol
1
1 out of 1
MLSMR3
Alert ID: 81433232 Alert Name: thiol
1
1 out of 1
UniChem Connectivity Layer Cross References for CHEMBL171281

Global Bio Data logo
ChEMBL is part of the ELIXIR infrastructure
ChEMBL is and Elixir Core Data Resource Learn More
Global Bio Data logo
ChEMBL is a Global Core Biodata Resource