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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL296468
CHEMBL296468
Compound Name BMS-387032
ChEMBL Synonyms SNS-032 | BMS-387032
Max Phase 1
Trade Names
Molecular Formula C17H24N4O2S2

Additional synonyms for CHEMBL296468 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1oc(CSc2cnc(NC(=O)C3CCNCC3)s2)nc1
Standard InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9- ...
Download InChI
Standard InChI Key OUSFTKFNBAZUKL-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL296468

Molecule Features

CHEMBL296468 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
Cyclin-dependent kinase 2 inhibitor Cyclin-dependent kinase 2 PubMed PubMed
Cyclin-dependent kinase 7 inhibitor Cyclin-dependent kinase 7 PubMed PubMed
Cyclin-dependent kinase 9 inhibitor Cyclin-dependent kinase 9 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Leukemia, Lymphocytic, Chronic, B-CellD015451EFO:0000095chronic lymphocytic leukemia1ClinicalTrials
NeoplasmsD009369EFO:0000616neoplasm1ClinicalTrials
Lymphoma, Mantle-CellD020522EFO:1001469Mantle cell lymphoma1ClinicalTrials
Multiple MyelomaD009101EFO:0001378multiple myeloma1ClinicalTrials

Clinical Data

ClinicalTrials.gov BMS-387032
The Cochrane Collaboration BMS-387032

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 CHEMBL296468. 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
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 1.000
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 1.000
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 0.998
CHEMBL3055 Cyclin-dependent kinase 7 Homo sapiens 0.988
CHEMBL3116 Cyclin-dependent kinase 9 Homo sapiens 0.716
CHEMBL5701 Serine/threonine-protein kinase TAO3 Homo sapiens 0.325



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL301 Cyclin-dependent kinase 2 Homo sapiens 1.000
CHEMBL3116 Cyclin-dependent kinase 9 Homo sapiens 0.999
CHEMBL2850 Glycogen synthase kinase-3 alpha Homo sapiens 0.999
CHEMBL4036 Cyclin-dependent kinase 5 Homo sapiens 0.980
CHEMBL4900 Serine/threonine-protein kinase D2 Homo sapiens 0.890
CHEMBL2959 Tyrosine-protein kinase ITK/TSK Homo sapiens 0.409
CHEMBL5261 Serine/threonine-protein kinase TAO1 Homo sapiens 0.363
CHEMBL3863 Protein kinase C mu Homo sapiens 0.325
CHEMBL5701 Serine/threonine-protein kinase TAO3 Homo sapiens 0.316

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
380.5 380.1341 3.66 5 80.05 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.33 10.01 2.44 .11 2 25 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL296468. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OUSFTKFNBAZUKL-UHFFFAOYSA-N
PubChem SID: 103905658 SID: 137276011 SID: 50100091

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL296468



ACToR 345627-80-7
BindingDB 5931
Brenda 172165 71100
ChEBI 91399
ChemicalBook CB51518701
DrugBank DB05969
eMolecules 10705199
EPA CompTox Dashboard DTXSID50188100
FDA SRS 9979I93686
Guide to Pharmacology 5670
IBM Patent System BB92D5B861EBE5CEEE38A5B3D32D4345
LINCS LSM-1132
MolPort MolPort-005-942-660
Nikkaji J1.905.362H
PDBe 56H
PubChem 3025986
PubChem: Thomson Pharma 14755895
Selleck SNS-032
SureChEMBL SCHEMBL187401
ZINC ZINC000003816409

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