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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL408194
CHEMBL408194
Compound Name OBATOCLAX
ChEMBL Synonyms GX15-070MS | OBATOCLAX MESYLATE | OBATOCLAX
Max Phase 3
Trade Names
Molecular Formula C20H19N3O

Additional synonyms for CHEMBL408194 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC1=CC(=N/C/1=C\c2[nH]c(C)cc2C)c3cc4ccccc4[nH]3
Standard InChI InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18 ...
Download InChI
Standard InChI Key RFTSSZJZXOSICM-GRSHGNNSSA-N

Sources

  • AstraZeneca Deposited Data
  • Clinical Candidates
  • Gene Expression Atlas Compounds
  • Sanger Institute Genomics of Drug Sensitivity in Cancer
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL408194

Molecule Features

CHEMBL408194 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
Apoptosis regulator Bcl-2 inhibitor Apoptosis regulator Bcl-2 PubMed PubMed PubMed
Apoptosis regulator Bcl-W inhibitor Apoptosis regulator Bcl-W PubMed PubMed PubMed
Apoptosis regulator Bcl-X inhibitor Apoptosis regulator Bcl-X PubMed PubMed PubMed
Bcl-2-like protein 10 inhibitor Bcl-2-like protein 10 PubMed PubMed PubMed
Bcl-2-related protein A1 inhibitor Bcl-2-related protein A1 PubMed PubMed PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 inhibitor Induced myeloid leukemia cell differentiation protein Mcl-1 PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Primary MyelofibrosisD055728EFO:0002430primary myelofibrosis2ClinicalTrials
Hodgkin DiseaseD006689EFO:0000183Hodgkins lymphoma2ClinicalTrials
Lymphoma, Mantle-CellD020522EFO:1001469Mantle cell lymphoma1ClinicalTrials
Leukemia, LymphoidD007945EFO:0004289lymphoid leukemia1ClinicalTrials
MelanomaD008545EFO:0002617metastatic melanoma1ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia1ClinicalTrials
Lung NeoplasmsD008175EFO:0001071lung carcinoma1ClinicalTrials
Lymphoma, FollicularD008224EFO:0000096neoplasm of mature B-cells2ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma1ClinicalTrials
Myelodysplastic SyndromesD009190EFO:0000198myelodysplastic syndrome2ClinicalTrials
Hematologic NeoplasmsD019337EFO:0001642lymphoid neoplasm1ClinicalTrials
Lymphoma, Large B-Cell, DiffuseD016403EFO:0000403diffuse large B-cell lymphoma1ClinicalTrials
Small Cell Lung CarcinomaD055752EFO:0000702small cell lung carcinoma3ClinicalTrials

Clinical Data

ClinicalTrials.gov OBATOCLAX
The Cochrane Collaboration OBATOCLAX

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 CHEMBL408194. 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
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.994
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.850
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.244

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.984
CHEMBL1974 Tyrosine-protein kinase receptor FLT3 Homo sapiens 0.843
CHEMBL2007 Platelet-derived growth factor receptor alpha Homo sapiens 0.764
CHEMBL2041 Tyrosine-protein kinase receptor RET Homo sapiens 0.472
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.388

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
317.4 317.1528 4.49 3 53.17 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.91 6.31 5.76 3 24 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL408194. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RFTSSZJZXOSICM-GRSHGNNSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL408194



Atlas obatoclax 3x 72h EC50 obatoclax 72h EC50
BindingDB 50376902
DrugBank DB12191
FDA SRS QN4128B52A
LINCS LSM-43178
Nikkaji J2.677.092K
PubChem: Thomson Pharma 16499856
SureChEMBL SCHEMBL631676
ZINC ZINC000029052268

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