ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200799
CHEMBL1200799
Compound Name TRAVOPROST
ChEMBL Synonyms TRAVOPROST | TRAVATAN Z | IZBA | TRAVATAN | AL-6221
Max Phase 4 (Approved)
Trade Names TRAVATAN | IZBA | TRAVATAN Z | TRAVOPROST
Molecular Formula C26H35F3O6

Additional synonyms for CHEMBL1200799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@ ...
Download SMILES
Standard InChI InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24( ...
Download InChI
Standard InChI Key MKPLKVHSHYCHOC-AHTXBMBWSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200799

Molecule Features

CHEMBL1200799 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Prostanoid FP receptor agonist Prostanoid FP receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Glaucoma, Open-AngleD005902EFO:0004190open-angle glaucoma4ClinicalTrials
FDA
GlaucomaD005901EFO:0000516glaucoma4ATC
ClinicalTrials
Ocular HypertensionD009798EFO:1001069ocular hypertension4ClinicalTrials
FDA

Clinical Data

ClinicalTrials.gov TRAVOPROST
The Cochrane Collaboration TRAVOPROST

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 CHEMBL1200799. 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
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL1811 Prostanoid EP1 receptor Homo sapiens 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.996
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.898

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1987 Prostanoid FP receptor Homo sapiens 1.000
CHEMBL1881 Prostanoid EP2 receptor Homo sapiens 1.000
CHEMBL1811 Prostanoid EP1 receptor Homo sapiens 1.000
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.999
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.996
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.995
CHEMBL2181 Prostanoid EP1 receptor Mus musculus 0.990
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.942
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.864
CHEMBL2489 Prostanoid EP4 receptor Mus musculus 0.333

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
500.6 500.2386 4.43 12 96.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 6 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.43 - 4.14 4.14 1 35 0.22

Structural Alerts

There are 5 structural alerts for CHEMBL1200799. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EE - Prostaglandin analogues 1)
S01EE04 - travoprost

ChemSpider ChemSpider:MKPLKVHSHYCHOC-AHTXBMBWSA-N
DailyMed travoprost
Wikipedia Travoprost

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200799



ChEBI 746859
ChemicalBook CB5703458
DrugBank DB00287
DrugCentral 2716
eMolecules 26757104
EPA CompTox Dashboard DTXSID80896948
FDA SRS WJ68R08KX9
Guide to Pharmacology 7102
Human Metabolome Database HMDB0014432
LINCS LSM-45593
MolPort MolPort-006-167-507
Nikkaji J1.152.432J
PharmGKB PA164781371
PubChem 5282226
PubChem: Drugs of the Future 12015307
PubChem: Thomson Pharma 14884338 14933310
SureChEMBL SCHEMBL93818
ZINC ZINC000004474682

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