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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1908397
CHEMBL1908397
Compound Name KW-2449
ChEMBL Synonyms KW-2449
Max Phase 1
Trade Names
Molecular Formula C20H20N4O

Additional synonyms for CHEMBL1908397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(N1CCNCC1)c2ccc(\C=C\c3n[nH]c4ccccc34)cc2
Standard InChI InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9 ...
Download InChI
Standard InChI Key YYLKKYCXAOBSRM-JXMROGBWSA-N

Sources

  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1908397

Molecule Features

CHEMBL1908397 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serine/threonine-protein kinase Aurora-A inhibitor Serine/threonine-protein kinase Aurora-A PubMed PubMed
Serine/threonine-protein kinase Aurora-B inhibitor Serine/threonine-protein kinase Aurora-B PubMed PubMed
Tyrosine-protein kinase ABL inhibitor Tyrosine-protein kinase ABL PubMed PubMed
Tyrosine-protein kinase receptor FLT3 inhibitor Tyrosine-protein kinase receptor FLT3 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia1ClinicalTrials

Clinical Data

ClinicalTrials.gov KW-2449
The Cochrane Collaboration KW-2449

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 CHEMBL1908397. 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
CHEMBL3788 Serine/threonine-protein kinase PLK4 Homo sapiens 1.000
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.975
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.945
CHEMBL2959 Tyrosine-protein kinase ITK/TSK Homo sapiens 0.935
CHEMBL3259470 G-protein coupled receptor 183 Homo sapiens 0.867
CHEMBL4601 Tyrosine-protein kinase BRK Homo sapiens 0.793
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.751
CHEMBL3994 Enoyl-[acyl-carrier-protein] reductase Staphylococcus aureus subsp. aureus MRSA252 0.486
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.332
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.257



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3788 Serine/threonine-protein kinase PLK4 Homo sapiens 1.000
CHEMBL2959 Tyrosine-protein kinase ITK/TSK Homo sapiens 0.962
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.921
CHEMBL3994 Enoyl-[acyl-carrier-protein] reductase Staphylococcus aureus subsp. aureus MRSA252 0.727
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.706
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.689
CHEMBL3259470 G-protein coupled receptor 183 Homo sapiens 0.677
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.572
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.541
CHEMBL4601 Tyrosine-protein kinase BRK Homo sapiens 0.505
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.340
CHEMBL3032 Protein kinase N2 Homo sapiens 0.307
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.270

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
332.4 332.1637 2.78 3 61.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.71 8.34 1.32 .9 3 25 0.78

Structural Alerts

There are 2 structural alerts for CHEMBL1908397. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YYLKKYCXAOBSRM-JXMROGBWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1908397



BindingDB 50355496
FDA SRS 2D9N67F58G
Guide to Pharmacology 5691
LINCS LSM-42803
MolPort MolPort-016-633-288
PubChem 11427553
PubChem: Thomson Pharma 16524833
Selleck KW-2449
SureChEMBL SCHEMBL1596894
ZINC ZINC000043201999

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