SCHEMBL6709545

SCHEMBL6709545

O=C(O)Cc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)c3c4c(sc3n2)CCCC4)cc1

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.52
PTPN12 Q05209 1/20 0.50
PTPN22 Q9Y2R2 1/20 0.50
PRKCI P41743 13/20 0.47
MEN1 O00255 2/20 0.46
MAPT P10636 2/20 0.46
KMT2A Q03164 2/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
KDM4E B2RXH2 1/20 0.46
NPC1 O15118 1/20 0.46
TP53 P04637 1/20 0.46
GAA P10253 1/20 0.46
HPGD P15428 1/20 0.46
RAB9A P51151 1/20 0.46
PRKCZ Q05513 1/20 0.45
ALDH1A1 P00352 1/20 0.44
HTT P42858 1/20 0.44
NPSR1 Q6W5P4 1/20 0.44

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL7015745 0.92 PTGS2 (0.53) PTGS2PTPN12PTPN22PRKCIMEN1
SCHEMBL8178899 0.88 PTPN12 (0.49) PTGS2PTPN12PTPN22PRKCI
SCHEMBL7408485 0.87 PRKCI (0.62) PRKCIPRKCZ
SCHEMBL8182054 0.87 PTGS2 (0.53) PTGS2PTPN12PTPN22PRKCIMEN1
SCHEMBL8185252 0.84 PTGS2 (0.51) PTGS2PTPN12PTPN22PRKCIMEN1
SCHEMBL6217969 0.83 MEN1 (0.50) MEN1MAPTKMT2ASMN1; SMN2KDM4E
SCHEMBL5247449 0.83 PTPN12 (0.51) PTGS2PTPN12PTPN22MEN1MAPT
SCHEMBL5776031 0.82 MAPT (0.61) PRKCIMEN1MAPTKMT2ASMN1; SMN2
SCHEMBL6798377 0.82 PTPN12 (0.55) PTGS2PTPN12PTPN22MEN1MAPT
SCHEMBL5780827 0.81 PRKCI (0.62) PRKCIPRKCZ

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040077664-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidine and nitrates or thienopyrimidines and nitrates MERCK PATENT GMBH (DE) 2004-04-22 US disclosed
US-20040072846-A1 Pharmaceutical formulation containing thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives MERCK PATENT GMBH (DE) 2004-04-15 US disclosed
US-20040063731-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidines and endothelin receptor antagonists or thienopyrimidines and endothelin receptor antagonists MERCK PATENT GMBH (DE) 2004-04-01 US disclosed
US-20040034040-A1 Use of thienopyrimidines MERCK PATENT GMBH (DE) 2004-02-19 US disclosed
EP-1357915-A2 PHARMACEUTICAL FORMULATION COMPRISING PYRAZOLO 4,3-d]PYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS OR THIENOPYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS MERCK PATENT GmbH (DE) 2003-11-05 EP disclosed
US-6495554-B2 PHOSPHODIESTERASE V INHIBITORS, TREATING CARDIOVASCULAR DISORDERS, AND THERAPY OF ERECTILE DYSFUNCTION. MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) 2002-12-17 US disclosed
US-20020132818-A1 Thienopyrimidines MERCK PATENT GMBH (DE) 2002-09-19 US disclosed
WO-2002062343-A2 PHARMACEUTICAL FORMULATION COMPRISING PYRAZOLO[4,3-d]PYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS OR THIENOPYRIMIDINES AND ENDOTHELIN RECEPTOR ANTAGONISTS MERCK PATENT GMBH (DE) 2002-08-15 WO disclosed
US-6420368-B1 DISEASES OF THE CARDIOVASCULAR SYSTEM AND FOR TREATMENT AND/OR THERAPY OF ERECTILE DYSFUNCTION. MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) 2002-07-16 US disclosed
US-6130223-A Thienopyrimidine with phosphodiesterase V inhibiting effect MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2000-10-10 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20040077664-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidine and nitrates or thienopyrimidines and nitrates PTGIS, DPYD, PTGIR PTGS2 44/4885PTPN12 1903/4885PTPN22 1940/4885
US-20040063731-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidines and endothelin receptor antagonists or thienopyrimidines and endothelin receptor antagonists EDNRA, EDNRB, PTGIR PTGS2 375/4885PTPN12 2787/4885PTPN22 2711/4885
US-20040034040-A1 Use of thienopyrimidines DPYD, TBXAS1, TYMS PTGS2 92/4885PTPN12 2001/4885PTPN22 1670/4885
US-20020132818-A1 Thienopyrimidines PDE5A, PDE3B, PDE3A PTGS2 461/4885PTPN12 1259/4885PTPN22 1102/4885
US-20040072846-A1 Pharmaceutical formulation containing thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives PTGER1, TBXA2R, PTGIS PTGS2 12/4885PTPN12 2786/4885PTPN22 2788/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.