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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1585
CHEMBL1585
Compound Name PIPOBROMAN
ChEMBL Synonyms VERCYTE | A-8103 | PIPOBROMAN
Max Phase 4 (Approved)
Trade Names VERCYTE
Molecular Formula C10H16Br2N2O2

Additional synonyms for CHEMBL1585 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES BrCCC(=O)N1CCN(CC1)C(=O)CCBr
Standard InChI InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2 ...
Download InChI
Standard InChI Key NJBFOOCLYDNZJN-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1585

Molecule Features

CHEMBL1585 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA PubMed

Clinical Data

ClinicalTrials.gov PIPOBROMAN
The Cochrane Collaboration PIPOBROMAN

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 CHEMBL1585. 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
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.998
CHEMBL4652 Somatostatin receptor 1 Rattus norvegicus 0.991
CHEMBL4596 C-C chemokine receptor type 8 Homo sapiens 0.919
CHEMBL284 Dipeptidyl peptidase IV Homo sapiens 0.736
CHEMBL4035 Prolyl endopeptidase Rattus norvegicus 0.611
CHEMBL4140 Epoxide hydratase Mus musculus 0.381
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.380
CHEMBL1163101 Serine/threonine-protein kinase/endoribonuclease IRE1 Homo sapiens 0.263
CHEMBL3202 Prolyl endopeptidase Homo sapiens 0.200



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.999
CHEMBL4652 Somatostatin receptor 1 Rattus norvegicus 0.981
CHEMBL4657 Dipeptidyl peptidase VIII Homo sapiens 0.923
CHEMBL1772929 HTH-type transcriptional regulator EthR Mycobacterium tuberculosis 0.868
CHEMBL4596 C-C chemokine receptor type 8 Homo sapiens 0.688
CHEMBL2978 Somatostatin receptor 2 Rattus norvegicus 0.682
CHEMBL284 Dipeptidyl peptidase IV Homo sapiens 0.559
CHEMBL4035 Prolyl endopeptidase Rattus norvegicus 0.519
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.422
CHEMBL3202 Prolyl endopeptidase Homo sapiens 0.403
CHEMBL4140 Epoxide hydratase Mus musculus 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.1 353.9579 0.65 4 40.62 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .42 .42 0 16 0.69

Structural Alerts

There are 10 structural alerts for CHEMBL1585. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01A - ALKYLATING AGENTS
L01AX - Other alkylating agents
L01AX02 - pipobroman

ChemSpider ChemSpider:NJBFOOCLYDNZJN-UHFFFAOYSA-N
PubChem SID: 144204955 SID: 170465158 SID: 26748793 SID: 86412
Wikipedia Pipobroman

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1585



ACToR 54-91-1
ChEBI 8242
DrugBank DB00236
DrugCentral 2192
EPA CompTox Dashboard DTXSID7023485
FDA SRS 6Q99RDT97R
Guide to Pharmacology 7271
Human Metabolome Database HMDB14381
IBM Patent System 066C9AB3847673FCF98F1D75498A93C1
KEGG Ligand C07362
Nikkaji J4.157B
PharmGKB PA164747673
PubChem 4842
PubChem: Thomson Pharma 14876527
SureChEMBL SCHEMBL4889
ZINC ZINC000001530753

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