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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL101253
CHEMBL101253
Compound Name VATALANIB
ChEMBL Synonyms PTK-787 | VATALANIB | BAY-86-5127 | ZK-222584 | NVP-PTK787 | PTK787 | CGP-79787 | CGP-79787D | K-222584
Max Phase 3
Trade Names
Molecular Formula C20H15ClN4

Additional synonyms for CHEMBL101253 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
Standard InChI InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17 ...
Download InChI
Standard InChI Key YCOYDOIWSSHVCK-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL101253

Molecule Features

CHEMBL101253 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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
Macrophage colony stimulating factor receptor inhibitor Macrophage colony stimulating factor receptor PubMed PubMed
Platelet-derived growth factor receptor inhibitor Platelet-derived growth factor receptor PubMed PubMed
Stem cell growth factor receptor inhibitor Stem cell growth factor receptor PubMed PubMed
Vascular endothelial growth factor receptor inhibitor Vascular endothelial growth factor receptor PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Macular DegenerationD008268EFO:0001365age-related macular degeneration1ClinicalTrials
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Breast NeoplasmsD001943EFO:0003869breast neoplasm2ClinicalTrials
Carcinoma, Renal CellD002292EFO:0002890renal carcinoma1ClinicalTrials
Leukemia, Myelogenous, Chronic, BCR-ABL PositiveD015464EFO:0000339chronic myelogenous leukemia1ClinicalTrials
MesotheliomaD008654EFO:0000588mesothelioma2ClinicalTrials
SarcomaD012509EFO:0000691sarcoma2ClinicalTrials
Lymphoma, Large B-Cell, DiffuseD016403EFO:0000403diffuse large B-cell lymphoma2ClinicalTrials
NeoplasmsD009369EFO:0000311cancer2ClinicalTrials
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma1ClinicalTrials
GlioblastomaD005909EFO:0000519glioblastoma multiforme1ClinicalTrials
GliomaD005910EFO:0000326central nervous system cancer1ClinicalTrials
MelanomaD008545EFO:0000389cutaneous melanoma2ClinicalTrials
Primary MyelofibrosisD055728EFO:0002430primary myelofibrosis1ClinicalTrials
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia1ClinicalTrials
MelanomaD008545EFO:0000756melanoma2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma2ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
Carcinoma, Non-Small-Cell LungD002289EFO:0003060non-small cell lung carcinoma2ClinicalTrials

Clinical Data

ClinicalTrials.gov VATALANIB
The Cochrane Collaboration VATALANIB

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 CHEMBL101253. 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
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL6080 Smoothened homolog Mus musculus 1.000
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.990
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.738
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.716
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.685
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.679
CHEMBL262 Glycogen synthase kinase-3 beta Homo sapiens 0.242



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1868 Vascular endothelial growth factor receptor 1 Homo sapiens 1.000
CHEMBL6080 Smoothened homolog Mus musculus 1.000
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.938
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.813
CHEMBL2292 Dual-specificity tyrosine-phosphorylation regulated kinase 1A Homo sapiens 0.420
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.394
CHEMBL3629 Casein kinase II alpha Homo sapiens 0.248

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
346.8 346.0985 5.01 4 50.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 4 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.46 3.15 3.14 4 25 0.56

Structural Alerts

There are no structural alerts for CHEMBL101253

Compound Cross References

ChemSpider ChemSpider:YCOYDOIWSSHVCK-UHFFFAOYSA-N
PubChem SID: 103905548 SID: 104171421 SID: 144206361 SID: 170466113 SID: 50100112
Wikipedia Vatalanib

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL101253



ACToR 212141-54-3
BindingDB 4851
Brenda 81061 127381
ChEBI 90620
DrugBank DB04879
eMolecules 8781495
EPA CompTox Dashboard DTXSID2046919
FDA SRS 5DX9U76296
Guide to Pharmacology 5705
IBM Patent System 8F8358B734A049A1C5A1D2E21B77763E
LINCS LSM-5774
Mcule MCULE-3078477385
MolPort MolPort-003-850-836
Nikkaji J1.327.398G
PubChem 151194
PubChem: Thomson Pharma 14827532
SureChEMBL SCHEMBL18286
ZINC ZINC000000007460

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