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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182790
CHEMBL3182790
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C3Cl2N3NaO3

Additional synonyms for CHEMBL3182790 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O
Standard InChI InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,1 ...
Download InChI
Standard InChI Key MSFGZHUJTJBYFA-UHFFFAOYSA-M

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182790

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL3182790. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2366516 Reverse transcriptase Human immunodeficiency virus 1 0.411
CHEMBL1873 Tissue-type plasminogen activator Homo sapiens 0.281

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
198 196.9395 -1.3 0 76.86 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.23 - -.55 -2.54 1 11 0.56

Structural Alerts

There are 5 structural alerts for CHEMBL3182790. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MSFGZHUJTJBYFA-UHFFFAOYSA-M
PubChem SID: 144205636 SID: 144208799 SID: 144213579

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182790



ACToR 10119-30-9 2893-78-9
ChemicalBook CB9181452
eMolecules 1971143 489192 30152535
EPA CompTox Dashboard DTXSID3024994
FDA SRS 07M9U9U0LK
MolPort MolPort-009-653-780
Nikkaji J306.546D J2.009.786H
PubChem 517202 517121
PubChem: Thomson Pharma 103799894 16009496 14749089
SureChEMBL SCHEMBL2485330

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