CHEMBL3623291


ID: CHEMBL3623291
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C22H23ClFN5O3
Molecular Weight: 459.91
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL3623291
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Compounds similar to CHEMBL3623291
Compounds with at least 85% similarity.


AZD-3759
Similarity: 100.00
1
1 out of 1
Bioactivity Summary
AUC Fu CL F IC50 K(p,uu,CSF) K(p,uu,b... Papp Ratio T1/2 Vdss
Total
15
AUC
Fu
CL
F
IC50
K(p,uu,CSF)
K(p,uu,brain)
Papp
Ratio
T1/2
Vdss
Assay Summary
A - ADME B - Binding
Total
15
A - ADME
B - Binding
Target Summary
N/A Enzyme
Total
6
N/A
Enzyme
0.17 0.33 0.5 0.67 0.83 1 2015 Year→
Total
1
Journal:
J Med Chem

The table below displays ChEMBL targets which are predicted to interact with CHEMBL3623291. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3623291 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-lactamaseactiveactiveactive6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyboth7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
Molecular Weight:
459.91
Molecular Weight (Monoisotopic):
459.1473
AlogP:
4.31
#Rotatable Bonds:
4
Polar Surface Area:
79.82
Molecular Species:
NEUTRAL
HBA:
7
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
8
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
13.81
CX Basic pKa:
7.10
CX LogP:
4.03
CX LogD:
3.86
Aromatic Rings:
3
Heavy Atoms:
32
QED Weighted:
0.62
Np Likeness Score:
-1.19
UniChem Connectivity Layer Cross References for CHEMBL3623291

Columns Legend:

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


ChEMBL
DrugBank
Guide to Pharmacology
ZINC
MatchIdentical ComponentSIP
CHEMBL3623291
CHEMBL3623290
DB14795
10456
ZINC000221149297
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