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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL191003
CHEMBL191003
Compound Name JNJ-7706621
ChEMBL Synonyms JNJ-7706621
Max Phase 0
Trade Names
Molecular Formula C15H12F2N6O3S

Additional synonyms for CHEMBL191003 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
Standard InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14( ...
Download InChI
Standard InChI Key KDKUVYLMPJIGKA-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • K4DD Project
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL191003

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
394.4 394.066 1.22 4 145.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.79 1.13 2.87 2.87 3 27 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL191003. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KDKUVYLMPJIGKA-UHFFFAOYSA-N
PubChem SID: 103905616 SID: 50100105

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL191003



BindingDB 31092 6866
ChEBI 94506
ChemicalBook CB62484646
eMolecules 31507550
EPA CompTox Dashboard DTXSID40416207
FDA SRS 74GK72DON8
Guide to Pharmacology 5932
IBM Patent System 55F942CBAEB45822B66F19651ABE8FEB
LINCS LSM-5294
MolPort MolPort-009-679-434
Nikkaji J2.856.873H
PDBe SKE
PubChem 5330790
PubChem: Drugs of the Future 12015752
PubChem: Thomson Pharma 15174185
Selleck JNJ-7706621
SureChEMBL SCHEMBL1060773
ZINC ZINC000003938688

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