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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL35084
CHEMBL35084
Compound Name CANDOXATRIL
ChEMBL Synonyms UK-79300 | Candoxatril
Max Phase 0
Trade Names
Molecular Formula C29H41NO7

Additional synonyms for CHEMBL35084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCOC[C@H](CC1(CCCC1)C(=O)N[C@@H]2CC[C@@H](CC2)C(=O)O)C(=O) ...
Download SMILES
Standard InChI InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20- ...
Download InChI
Standard InChI Key ZTWZVMIYIIVABD-OEMFJLHTSA-N

Molecule Features

CHEMBL35084 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 6 structural alerts for CHEMBL35084. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL35084

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 CHEMBL35084. 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
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.986

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.955

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
515.6 515.2883 4.65 13 111.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.7 - 3.28 .64 1 37 0.22

Compound Cross References

ChemSpider ChemSpider:ZTWZVMIYIIVABD-OEMFJLHTSA-N
PubChem SID: 144210768

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL35084



ACToR 123122-55-4
ChEBI 3353
DrugBank DB00616
FDA SRS ACP75508EE
Human Metabolome Database HMDB14754
IBM Patent System 75318E56E25079BF5F0F022A78B7BDA6
IBM Patents WO2010024870A1 WO2008005262A1 EP1663965A2 WO2006083780A2 US7777077 EP1751144B1 WO2010126603A1 WO2006105217A2 US20090105282 EP2001471A1 WO2008000484A1 WO2007109354A2 WO2006053906A1 US20050171140 US20040063643 US20030040516 US7060708 WO2003006023A1 WO2010136138A1 US20090069383 US20060018933 US6620821 EP2246049A2 US20090306139 US6984645 EP1866323A2 US20030235595 US20040058896 US20070269379 US7659281 EP1909772A1 US20090022729 US20070093462 US20060089374 WO2010080580A2 US20030212072 US20060217340 EP1294728A1 WO2010014771A1 WO2005070923A1 US20070197552 EP2266590A2 WO2003090723A1 WO2006041872A2 US20100286087 US20100305111 WO2006005683A1 WO2005030712A2 EP1863778A2 US20040122038 WO2010136137A1 US7045653 WO2003092670A1 EP2255184A2 US20010056095 US20070123468 WO2004054981A1 EP1581480B1 US20040013609 WO2006017688A2 WO2008042422A2 EP2134720B1 US20050090503 EP1578728A1 EP1341527A1 US20070203193 WO2008097459A2 US20090054473 EP1158973B1 EP1294696A2 EP1863467A2 WO2009012223A1 WO2008027284A1 WO2008153857A1 US20040106589 WO2006104870A2 EP0726072A3 US20070270439 US20100292172 WO2004087052A2 US5030654 WO2007024945A1 WO2009042922A2 WO2008095086A2 US20030236236 US20070004745 US20060079684 EP1791600A1 EP1966203A2 EP1490090A2 US20030104048 US20070149518 US20070049616 US20090149480 WO2006086456A2 US7199151 EP2069326A2 EP1581480A1 US20100048562 US6323236
Nikkaji J391.069E
PubChem: Thomson Pharma 14811493
SureChEMBL SCHEMBL121666

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