ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL588912
CHEMBL588912
Compound Name CYCLOGUANIL PAMOATE
ChEMBL Synonyms CN-14,329-23A | PAM-MR-807-23A | CHLOROGUANIDE TRIAZINE PAMOATE | CYCLOGUANIL EMBONATE | CYCLOGUANIL PAMOATE | CI-501
Max Phase 4 (Approved)
Trade Names
Molecular Formula C34H30ClN5O6

Additional synonyms for CHEMBL588912 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)N=C(N)N=C(N)N1c2ccc(Cl)cc2.OC(=O)c3cc4ccccc4c(Cc5c(O)c ...
Download SMILES
Standard InChI InChI=1S/C23H16O6.C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18 ...
Download InChI
Standard InChI Key FFUCUNIBSOIVIA-UHFFFAOYSA-N

Sources

  • GSK Malaria Screening
  • Manually Added Drugs
  • PubChem BioAssays
  • St Jude Leishmania Screening
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL588912

Molecule Features

CHEMBL588912 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:Unknown

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dihydrofolate reductase inhibitor Dihydrofolate reductase PubMed

Clinical Data

ClinicalTrials.gov CYCLOGUANIL PAMOATE
The Cochrane Collaboration CYCLOGUANIL PAMOATE

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 CHEMBL588912. 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
CHEMBL2575 Dihydrofolate reductase Gallus gallus 1.000
CHEMBL1809 Dihydrofolate reductase Escherichia coli K-12 1.000
CHEMBL1939 Dihydrofolate reductase Plasmodium falciparum K1 1.000
CHEMBL1926 Dihydrofolate reductase Pneumocystis carinii 1.000
CHEMBL1075051 Dihydrofolate reductase Bos taurus 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL202 Dihydrofolate reductase Homo sapiens 0.999
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.679



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2575 Dihydrofolate reductase Gallus gallus 1.000
CHEMBL1809 Dihydrofolate reductase Escherichia coli K-12 1.000
CHEMBL1939 Dihydrofolate reductase Plasmodium falciparum K1 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL4614 Dihydrofolate reductase Leishmania major 1.000
CHEMBL1926 Dihydrofolate reductase Pneumocystis carinii 1.000
CHEMBL1075051 Dihydrofolate reductase Bos taurus 1.000
CHEMBL202 Dihydrofolate reductase Homo sapiens 0.998
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.583
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.496

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
251.7 251.0938 0.98 1 80 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.27 .95 -.69 1 17 0.78

Structural Alerts

There are no structural alerts for CHEMBL588912

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01B - ANTIMALARIALS
P01BB - Biguanides
P01BB02 - cycloguanil embonate

ChemSpider ChemSpider:FFUCUNIBSOIVIA-UHFFFAOYSA-N
PubChem SID: 118494

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL588912



ACToR 609-78-9
EPA CompTox Dashboard DTXSID40209737
PubChem 11870
SureChEMBL SCHEMBL537631

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