CHEMBL1231913


ID: CHEMBL1231913
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C9H7ClN2
Molecular Weight: 178.62
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL1231913
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Parent:

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Bioactivity Summary
Inhibition Activity Kd
Total
5
Inhibition
Activity
Kd
Assay Summary
B - Binding A - ADME F - Func...
Total
4
B - Binding
A - ADME
F - Functional
Target Summary
Enzyme N/A
Total
4
Enzyme
N/A
Histogram Settings


0.17 0.33 0.5 0.67 0.83 1 2011 2012 2013 2014 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024 Year→
Total
4
Journal:
Drug Metab Dispos
N/A
J Med Chem
iScience

The table below displays ChEMBL targets which are predicted to interact with CHEMBL1231913. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL1231913 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-lactamaseemptybothboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
178.62
Molecular Weight (Monoisotopic):
178.0298
AlogP:
2.73
#Rotatable Bonds:
1
Polar Surface Area:
28.68
Molecular Species:
NEUTRAL
HBA:
1
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
12.32
CX Basic pKa:
6.62
CX LogP:
2.03
CX LogD:
1.98
Aromatic Rings:
2
Heavy Atoms:
12
QED Weighted:
0.71
Np Likeness Score:
-0.98
UniChem Connectivity Layer Cross References for CHEMBL1231913

Columns Legend:

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


ChEMBL
PDBe (Protein Data Bank Europe)
PubChem Compounds
BindingDB
MatchIdentical ComponentSIP
CHEMBL3126318
2UV
13548111
50449342
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