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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201774
CHEMBL1201774
Compound Name SAPROPTERIN
ChEMBL Synonyms Kuvan | Daproterin | Sapropterin dihydrochloride | T-1401 (Biomarin) | SUN-0588 (Shiratori) | Sapropterin
Max Phase 4 (Approved)
Trade Names Kuvan
Molecular Formula C9H15N5O3

Additional synonyms for CHEMBL1201774 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(O)c2N1
Standard InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10 ...
Download InChI
Standard InChI Key FNKQXYHWGSIFBK-RPDRRWSUSA-N

Mechanism of Action

Mechanism of Action ChEMBL Target References
Phenylalanine-4-hydroxylase activator Phenylalanine-4-hydroxylase DailyMed

Indications for CHEMBL1201774

MESH Heading MESH ID EFO ID EFO Term Max phase for indication
ANEMIA, SICKLE CELLD000755Orphanet:232SICKLE CELL ANEMIA2
AUTISTIC DISORDERD001321EFO:0003758AUTISM2
CORONARY ARTERY DISEASED003324EFO:0000378CORONARY ARTERY DISEASE2
HYPERTENSION, PULMONARYD006976EFO:0001361PULMONARY HYPERTENSION1
INTERMITTENT CLAUDICATIOND007383EFO:0003876INTERMITTENT VASCULAR CLAUDICATION2
PHENYLKETONURIASD010661Orphanet:716PHENYLKETONURIA4

Molecule Features

CHEMBL1201774 compound icon
Drug Type:Natural Product Rule of Five:N First In Class:Y Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

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 1 structural alerts for CHEMBL1201774. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1201774

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 CHEMBL1201774. 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
CHEMBL3972 GAR transformylase Homo sapiens 1.000
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 0.945
CHEMBL2534 3-phosphoinositide dependent protein kinase-1 Homo sapiens 0.788
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.377
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.201

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3972 GAR transformylase Homo sapiens 1.000
CHEMBL2935 Purine nucleoside phosphorylase Bos taurus 0.950
CHEMBL2534 3-phosphoinositide dependent protein kinase-1 Homo sapiens 0.711
CHEMBL6137 Thymidylate synthase Escherichia coli 0.520
CHEMBL1929 Xanthine dehydrogenase Homo sapiens 0.516
CHEMBL3880 Heat shock protein HSP 90-alpha Homo sapiens 0.378

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
241.3 241.1175 -0.55 2 136.55 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 1 8 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.22 10.19 3.81 .11 1 17 0.41

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A16 - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16A - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16AX - Various alimentary tract and metabolism products
A16AX07 - sapropterin

ChemSpider ChemSpider:FNKQXYHWGSIFBK-RPDRRWSUSA-N
DailyMed sapropterin dihydrochloride
Wikipedia Tetrahydrobiopterin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201774



ACToR 62989-33-7
BindingDB 50373697
ChEBI 59560
eMolecules 31240471
FDA SRS EGX657432I
Guide to Pharmacology 5276
Human Metabolome Database HMDB59658
IBM Patent System 0CB5DB266F32C9B6040BCC7C6A0C9A30
KEGG Ligand C00272
Nikkaji J463.663E
PDBe H4B
PubChem 44257
PubChem: Thomson Pharma 26738584 16725801 15196443 14847463
SureChEMBL SCHEMBL258544
ZINC ZINC13585233

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