CHEMBL3629705


ID: CHEMBL3629705
Name: Undefined
Max Phase:
Preclinical Learn more
Molecular Formula: C21H28N4O3
Molecular Weight: 384.48
Molecule Type: Small molecule
Molfile:

Canonical SMILES:
Standard InChI:
Standard InChI Key:
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Alternative forms of compound CHEMBL3629705
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Parent:

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Compounds similar to CHEMBL3629705
Compounds with at least 85% similarity.



Similarity: 92.45
1

Similarity: 92.45
2

Similarity: 92.45
3

Similarity: 88.89
4
1 out of 4
Bioactivity Summary
IC50 CL
Total
3
IC50
CL
Assay Summary
B - Binding A - ADME
Total
3
B - Binding
A - ADME
Target Summary
Enzyme N/A
Total
3
Enzyme
N/A
0.17 0.33 0.5 0.67 0.83 1 2015 Year→
Total
1
Journal:
Bioorg Med Chem Lett

The table below displays ChEMBL targets which are predicted to interact with CHEMBL3629705. The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not CHEMBL3629705 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-lactamaseemptyinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1inactiveinactiveinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7emptyemptyactive6
Molecular Weight:
384.48
Molecular Weight (Monoisotopic):
384.2161
AlogP:
3.34
#Rotatable Bonds:
1
Polar Surface Area:
78.53
Molecular Species:
NEUTRAL
HBA:
4
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
7
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
11.73
CX Basic pKa:
1.81
CX LogP:
2.11
CX LogD:
2.11
Aromatic Rings:
2
Heavy Atoms:
28
QED Weighted:
0.82
Np Likeness Score:
-1.33
UniChem Connectivity Layer Cross References for CHEMBL3629705

Columns Legend:

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


ChEMBL
PDBe (Protein Data Bank Europe)
ZINC
PubChem Compounds
BindingDB
MatchIdentical ComponentSIP
CHEMBL3629705
57K
ZINC000263621261
91936972
50127750
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