CHEMBL3786952


ID: CHEMBL3786952
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C17H14ClN3O3
Molecular Weight: 343.77
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL3786952
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Bioactivity Summary
IC50 Inhibition FC EC50
Total
43
IC50
Inhibition
FC
EC50
AUC
CL
Drug uptake
F
Kinetic_solubility
PPB
Vd
Assay Summary
B - Binding A - ADME F - Func...
Total
43
B - Binding
A - ADME
F - Functional
P - Physicochemical
Target Summary
Epigenet... N/A Ion channel Transporter
Total
20
Epigenetic regulator
N/A
Ion channel
Transporter
Histogram Settings


0.33 0.67 1 1.33 1.67 2 2016 2017 2018 2019 2020 2021 2022 Year→
Total
5
Journal:
J Med Chem
N/A
Bioorg Med Chem Lett
Eur J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL3786952. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3786952 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 reductaseemptyemptyboth6
CHEMBL2725Beta-lactamaseactiveactiveactive6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyinactiveinactive6
Molecular Weight:
343.77
Molecular Weight (Monoisotopic):
343.0724
AlogP:
3.51
#Rotatable Bonds:
5
Polar Surface Area:
77.24
Molecular Species:
ACID
HBA:
5
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
6
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
3.59
CX Basic pKa:
1.40
CX LogP:
3.87
CX LogD:
0.52
Aromatic Rings:
3
Heavy Atoms:
24
QED Weighted:
0.77
Np Likeness Score:
-1.47
UniChem Connectivity Layer Cross References for CHEMBL3786952

Columns Legend:

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


ChEMBL
DrugBank
PDBe (Protein Data Bank Europe)
ZINC
PubChem ('Thomson Pharma' subset)
MatchIdentical ComponentSIP
CHEMBL303457
DB07961
IET
ZINC000018430815
15497450
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