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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL556954
CHEMBL556954
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15Cl2N3

Additional synonyms for CHEMBL556954 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Cl.C1NCC2CC1c3cc4nccnc4cc23
Standard InChI InChI=1S/C13H13N3.2ClH/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11) ...
Download InChI
Standard InChI Key NZVVYNGXLGJKCW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL556954

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 CHEMBL556954. 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
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.642
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.246

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.947
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.343
CHEMBL240 HERG Homo sapiens 0.286

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
211.3 211.1109 1.8 0 37.81 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.6 1.01 -1.05 2 16 0.72

Structural Alerts

There are no structural alerts for CHEMBL556954

Compound Cross References

ChemSpider ChemSpider:NZVVYNGXLGJKCW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL556954



PubChem 45263226

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