ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1707005
CHEMBL1707005
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25Cl2N3O2

Additional synonyms for CHEMBL1707005 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Standard InChI InChI=1S/C20H22ClN3O.ClH.H2O/c1-3-24(4-2)13-14-11-16(6-8-20( ...
Download InChI
Standard InChI Key AOFIMJMWPZOPAJ-UHFFFAOYSA-N

Structural Alerts

There are 2 structural alerts for CHEMBL1707005. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1707005

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 CHEMBL1707005. 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
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.993
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 0.969
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.958
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.281

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL203 Epidermal growth factor receptor erbB1 Homo sapiens 0.997
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.996
CHEMBL3721 Cytochrome P450 2C8 Homo sapiens 0.994
CHEMBL2535 Glucose transporter Homo sapiens 0.985
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.940
CHEMBL5903 Activin receptor type-1 Homo sapiens 0.790
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.680
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.660
CHEMBL1913 Platelet-derived growth factor receptor beta Homo sapiens 0.607
CHEMBL5543 Dual specificity tyrosine-phosphorylation-regulated kinase 1B Homo sapiens 0.437
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.275
CHEMBL5800 Falcipain 2 Plasmodium falciparum 0.249
CHEMBL2964 Dual specificity mitogen-activated protein kinase kinase 2 Homo sapiens 0.215

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:AOFIMJMWPZOPAJ-UHFFFAOYSA-N
PubChem SID: 56320804 SID: 56463594

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1707005



eMolecules 534024
PubChem 16218886

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