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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL393336
CHEMBL393336
Compound Name
ChEMBL Synonyms MK-0431
Max Phase 0
Trade Names
Molecular Formula C16H18F6N5O5P

Additional synonyms for CHEMBL393336 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F.OP(=O ...
Download SMILES
Standard InChI InChI=1S/C16H15F6N5O.H3O4P/c17-10-6-12(19)11(18)4-8(10)3-9(2 ...
Download InChI
Standard InChI Key IQFYVLUXQXSJJN-SBSPUUFOSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL393336

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 CHEMBL393336. 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
CHEMBL284 Dipeptidyl peptidase IV Homo sapiens 1.000
CHEMBL4657 Dipeptidyl peptidase VIII Homo sapiens 1.000
CHEMBL4793 Dipeptidyl peptidase IX Homo sapiens 1.000
CHEMBL3976 Dipeptidyl peptidase II Homo sapiens 1.000
CHEMBL4653 Dipeptidyl peptidase IV Rattus norvegicus 1.000
CHEMBL4683 Fibroblast activation protein alpha Homo sapiens 0.658



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL284 Dipeptidyl peptidase IV Homo sapiens 1.000
CHEMBL4657 Dipeptidyl peptidase VIII Homo sapiens 1.000
CHEMBL4793 Dipeptidyl peptidase IX Homo sapiens 1.000
CHEMBL4683 Fibroblast activation protein alpha Homo sapiens 1.000
CHEMBL3976 Dipeptidyl peptidase II Homo sapiens 1.000
CHEMBL4653 Dipeptidyl peptidase IV Rattus norvegicus 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
407.3 407.1181 2.02 4 77.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.2 2.06 1.93 2 28 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL393336. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQFYVLUXQXSJJN-SBSPUUFOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL393336



ACToR 654671-78-0 790712-60-6
eMolecules 30553483
EPA CompTox Dashboard DTXSID10215789
FDA SRS 494P4635I6
MolPort MolPort-009-194-222
PubChem 6451150
PubChem: Thomson Pharma 16505220 16309199
SureChEMBL SCHEMBL877069

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