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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL495727
CHEMBL495727
Compound Name AT-9283
ChEMBL Synonyms AT-9283
Max Phase 2
Trade Names
Molecular Formula C19H23N7O2

Additional synonyms for CHEMBL495727 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NC1CC1)Nc2c[nH]nc2c3nc4cc(CN5CCOCC5)ccc4[nH]3
Standard InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16 ...
Download InChI
Standard InChI Key LOLPPWBBNUVNQZ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL495727

Molecule Features

CHEMBL495727 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
Tyrosine-protein kinase JAK2 inhibitor Tyrosine-protein kinase JAK2 PubMed PubMed
Tyrosine-protein kinase JAK3 inhibitor Tyrosine-protein kinase JAK3 PubMed PubMed
Tyrosine-protein kinase receptor FLT3 inhibitor Tyrosine-protein kinase receptor FLT3 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MULTIPLE MYELOMAD009101EFO:0001378MULTIPLE MYELOMA2ClinicalTrials

Clinical Data

ClinicalTrials.gov AT-9283
The Cochrane Collaboration AT-9283

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 CHEMBL495727. 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
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 1.000
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 1.000
CHEMBL3650 Fibroblast growth factor receptor 1 Homo sapiens 0.999
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.992
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.871
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.415
CHEMBL2835 Tyrosine-protein kinase JAK1 Homo sapiens 0.313
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.289
CHEMBL3337 Vascular endothelial growth factor receptor 2 Mus musculus 0.208



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 1.000
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 1.000
CHEMBL3650 Fibroblast growth factor receptor 1 Homo sapiens 0.999
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.995
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.976
CHEMBL308 Cyclin-dependent kinase 1 Homo sapiens 0.618
CHEMBL4142 Fibroblast growth factor receptor 2 Homo sapiens 0.566
CHEMBL2835 Tyrosine-protein kinase JAK1 Homo sapiens 0.421
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.375
CHEMBL5331 Proto-oncogene tyrosine-protein kinase MER Homo sapiens 0.342
CHEMBL2148 Tyrosine-protein kinase JAK3 Homo sapiens 0.332
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.315
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 0.243
CHEMBL4630 Serine/threonine-protein kinase Chk1 Homo sapiens 0.236

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
381.4 381.1913 1.51 5 110.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 9 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.58 6.15 -.96 -.99 3 28 0.54

Structural Alerts

There are no structural alerts for CHEMBL495727

Compound Cross References

ChemSpider ChemSpider:LOLPPWBBNUVNQZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL495727



BindingDB 27087
eMolecules 31507554
FDA SRS XAV9KYN9WL
IBM Patent System DB41857578FD17CB2A54BF594D23C553
LINCS LSM-37023
MolPort MolPort-009-679-504 MolPort-042-665-837
Nikkaji J2.685.245E
PDBe 35R
PubChem: Thomson Pharma 47214003 16801122
Selleck AT9283
SureChEMBL SCHEMBL545809
ZINC ZINC000038995988

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