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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL766
CHEMBL766
Compound Name CILASTATIN
ChEMBL Synonyms MK-791 | CILASTATIN SODIUM | Primaxin | CILASTATIN
Max Phase 4 (Approved)
Trade Names
Molecular Formula C16H26N2O5S

Additional synonyms for CHEMBL766 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSC[C@H](N)C(=O)O)\C(=O)O
Standard InChI InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6- ...
Download InChI
Standard InChI Key DHSUYTOATWAVLW-WFVMDLQDSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL766

Molecule Features

CHEMBL766 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Renal dipeptidase inhibitor Renal dipeptidase PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov CILASTATIN
The Cochrane Collaboration CILASTATIN

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 CHEMBL766. 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
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.880
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.878
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.734
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.700
CHEMBL3683 Glutamate receptor ionotropic kainate 2 Homo sapiens 0.669
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.627
CHEMBL4675 Tripeptidyl aminopeptidase Rattus norvegicus 0.594
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.585
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 0.498
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.448
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.422
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.239



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 0.989
CHEMBL4973 Excitatory amino acid transporter 2 Homo sapiens 0.988
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 0.970
CHEMBL3744 Glutamate receptor ionotropic kainate 3 Rattus norvegicus 0.960
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.944
CHEMBL2721 Excitatory amino acid transporter 3 Homo sapiens 0.910
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.867
CHEMBL3965 Leucine aminopeptidase Homo sapiens 0.775
CHEMBL4573 Metabotropic glutamate receptor 6 Homo sapiens 0.740
CHEMBL3683 Glutamate receptor ionotropic kainate 2 Homo sapiens 0.732
CHEMBL3503 Glutamate receptor ionotropic, AMPA 2 Rattus norvegicus 0.558
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.531
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.521
CHEMBL5831 Farnesyl diphosphate synthase Toxoplasma gondii 0.467
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.452
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.407
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.356
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.258
CHEMBL4675 Tripeptidyl aminopeptidase Rattus norvegicus 0.236
CHEMBL3085 Excitatory amino acid transporter 1 Homo sapiens 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
358.5 358.1562 1.43 11 129.72 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.09 8.83 .74 -2.79 0 24 0.32

Structural Alerts

There are 8 structural alerts for CHEMBL766. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DHSUYTOATWAVLW-WFVMDLQDSA-N
DailyMed cilastatin sodium
PubChem SID: 50125939
Wikipedia Cilastatin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL766



ACToR 82009-34-5
BindingDB 50367502
ChEBI 3697
DrugBank DB01597
DrugCentral 640
EPA CompTox Dashboard DTXSID8048238
FDA SRS 141A6AMN38
Guide to Pharmacology 5166
Human Metabolome Database HMDB0015535
KEGG Ligand C01675
LINCS LSM-43242
Metabolights MTBLC3697
MolPort MolPort-003-987-260
Nikkaji J32.849I
PharmGKB PA448998
PubChem 6435415
PubChem: Thomson Pharma 15447933 14803328
SureChEMBL SCHEMBL37051
ZINC ZINC000004095696

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