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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL572878
CHEMBL572878
Compound Name TOZASERTIB
ChEMBL Synonyms MK-045 | MK-0457 | VX-680 | VX-68 | TOZASERTIB | TOZASERTIB LACTATE
Max Phase 2
Trade Names
Molecular Formula C23H28N8OS

Additional synonyms for CHEMBL572878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC1)c2cc(Nc3cc(C)[nH]n3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
Standard InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9 ...
Download InChI
Standard InChI Key GCIKSSRWRFVXBI-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • Clinical Candidates
  • K4DD Project
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL572878

Molecule Features

CHEMBL572878 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 inhibitor Serine/threonine-protein kinase Aurora PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma1ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-LymphomaD054198EFO:0000220acute lymphoblastic leukemia1ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL PositiveD015464EFO:0000339chronic myelogenous leukemia1ClinicalTrials
NeoplasmsD009369EFO:0000311cancer1ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome1ClinicalTrials
LeukemiaD007938EFO:0000565leukemia2ClinicalTrials
Leukemia, LymphoidD007945EFO:0004289lymphoid leukemia1ClinicalTrials

Clinical Data

ClinicalTrials.gov TOZASERTIB
The Cochrane Collaboration TOZASERTIB

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 CHEMBL572878. 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
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 1.000
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 1.000
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 1.000
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 1.000
CHEMBL1841 Tyrosine-protein kinase FYN Homo sapiens 0.983
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 0.906
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 0.887
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.886
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.826
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.797
CHEMBL4948 Dual specificity mitogen-activated protein kinase kinase 5 Homo sapiens 0.713
CHEMBL4014 Tyrosine-protein kinase ABL2 Homo sapiens 0.693
CHEMBL4454 Tyrosine-protein kinase FGR Homo sapiens 0.521
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.427
CHEMBL5608 NT-3 growth factor receptor Homo sapiens 0.404
CHEMBL2959 Tyrosine-protein kinase ITK/TSK Homo sapiens 0.392
CHEMBL1957 Insulin-like growth factor I receptor Homo sapiens 0.277



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 1.000
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 1.000
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 1.000
CHEMBL1908385 Serine/threonine-protein kinase pknB Mycobacterium tuberculosis 1.000
CHEMBL1862 Tyrosine-protein kinase ABL Homo sapiens 1.000
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.993
CHEMBL2964 Dual specificity mitogen-activated protein kinase kinase 2 Homo sapiens 0.993
CHEMBL6191 SPS1/STE20-related protein kinase YSK4 Homo sapiens 0.978
CHEMBL1841 Tyrosine-protein kinase FYN Homo sapiens 0.972
CHEMBL3981 Serine/threonine-protein kinase 10 Homo sapiens 0.968
CHEMBL4454 Tyrosine-protein kinase FGR Homo sapiens 0.942
CHEMBL2073 Tyrosine-protein kinase YES Homo sapiens 0.933
CHEMBL5330 Mitogen-activated protein kinase kinase kinase kinase 2 Homo sapiens 0.926
CHEMBL4525 Serine/threonine-protein kinase 17A Homo sapiens 0.910
CHEMBL4202 Serine/threonine-protein kinase 2 Homo sapiens 0.883
CHEMBL4852 Mitogen-activated protein kinase kinase kinase kinase 5 Homo sapiens 0.877
CHEMBL2250 Tyrosine-protein kinase BLK Homo sapiens 0.872
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.800
CHEMBL3834 Tyrosine-protein kinase BMX Homo sapiens 0.797
CHEMBL4948 Dual specificity mitogen-activated protein kinase kinase 5 Homo sapiens 0.785

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
464.6 464.2107 3.5 7 102.07 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.09 2.06 1.88 3 33 0.46

Structural Alerts

There are no structural alerts for CHEMBL572878

Compound Cross References

ChemSpider ChemSpider:GCIKSSRWRFVXBI-UHFFFAOYSA-N
PubChem SID: 103905648 SID: 137275826 SID: 162108261 SID: 164339430 SID: 49645761 SID: 50100121

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL572878



ACToR 639089-54-6
BindingDB 13534 50004205
Brenda 139505 77465 169001 11793
ChEBI 91336
ChemicalBook CB51513746
eMolecules 31507548 36370217
EPA CompTox Dashboard DTXSID10213609
FDA SRS 234335M86K
Guide to Pharmacology 5718
IBM Patent System 680E1BCDC40F7BCD24DD36B1CC214481 C60DEA45D63BCDB916807CB0672CDE78
LINCS LSM-1021
MolPort MolPort-016-631-877
Nikkaji J2.003.899C
PDBe VX6
PubChem 5494449
PubChem: Drugs of the Future 26683796
PubChem: Thomson Pharma 22422965 14907233
Selleck VX-680(MK-0457)
SureChEMBL SCHEMBL614528
ZINC ZINC000003820040

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