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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1357648
CHEMBL1357648
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H28Cl3N3O3

Additional synonyms for CHEMBL1357648 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.O.Cl.Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Standard InChI InChI=1S/C20H22ClN3O.2ClH.2H2O/c1-3-24(4-2)13-14-11-16(6-8-2 ...
Download InChI
Standard InChI Key YVNAYSHNIILOJS-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL1357648

Alternate Forms of Compound in ChEMBL


CHEMBL1357648

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1357648. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 0.990
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.985
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.954
CHEMBL5903 Activin receptor type-1 Homo sapiens 0.582
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.310
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 0.999
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.993
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.981
CHEMBL5903 Activin receptor type-1 Homo sapiens 0.975
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.702
CHEMBL5543 Dual specificity tyrosine-phosphorylation-regulated kinase 1B Homo sapiens 0.663
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.649
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.608
CHEMBL5800 Falcipain 2 Plasmodium falciparum 0.272
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.267
CHEMBL2964 Dual specificity mitogen-activated protein kinase kinase 2 Homo sapiens 0.236

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
355.9 355.1451 4.76 6 48.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.43 5.62 3.13 .95 3 25 0.63

Compound Cross References

ChemSpider ChemSpider:YVNAYSHNIILOJS-UHFFFAOYSA-N
PubChem SID: 11112979 SID: 144204316 SID: 174006660

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1357648



ACToR 6398-98-7
ChEBI 50652
eMolecules 6720220
FDA SRS K6PW2S574L
MolPort MolPort-019-999-825
PubChem 64646 517313 24906321
SureChEMBL SCHEMBL284774

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YVNAYSHNIILOJS-UHFFFAOYSA-N spacer
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