SCHEMBL5254121

SCHEMBL5254121

O=C(O)CCCCc1nc(NCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN12 Q05209 1/20 0.49
PTPN22 Q9Y2R2 1/20 0.49
ALDH1A1 P00352 2/20 0.44
HTT P42858 3/20 0.44
MEN1 O00255 2/20 0.44
MAPT P10636 2/20 0.44
KMT2A Q03164 2/20 0.44
NPSR1 Q6W5P4 2/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
CSNK2A2 P19784 1/20 0.42
CSNK2B P67870 1/20 0.42
CSNK2A1 P68400 1/20 0.42
PDE5A O76074 2/20 0.40
CHRM4 P08173 1/20 0.40
PTGS2 P35354 1/20 0.40
HDAC3 O15379 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC6 Q9UBN7 1/20 0.39
MMP8 P22894 1/20 0.39

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
SCHEMBL5247483 0.99 PTPN12 (0.49) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL5253984 0.97 PTPN12 (0.50) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL5247449 0.94 PTPN12 (0.51) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL5251378 0.91 PTPN12 (0.48) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL5249189 0.90 PTPN12 (0.47) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL6708335 0.89 PTPN12 (0.48) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL6796700 0.88 PTPN12 (0.49) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL5251584 0.87 PTPN12 (0.49) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL6798377 0.86 PTPN12 (0.55) PTPN12PTPN22ALDH1A1HTTMEN1
SCHEMBL7111405 0.86 PTPN12 (0.46) PTPN12PTPN22ALDH1A1HTTMEN1

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 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1036078-B1 THIENOPYRIMIDINES MERCK PATENT GMBH (DE) 2007-05-09 EP disclosed
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
EP-1337256-A2 USE OF THIENOPYRIMIDINES MERCK PATENT GmbH (DE) 2003-08-27 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
WO-2002041896-A2 USE OF THIENOPYRIMIDINES MERCK PATENT GMBH (DE) 2002-05-30 WO disclosed
EP-1036078-A1 THIENOPYRIMIDINES MERCK PATENT GmbH (DE) 2000-09-20 EP disclosed
WO-1999028325-A1 THIENOPYRIMIDINES MERCK PATENT GMBH (DE) 1999-06-10 WO 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 PTPN12 1903/4885PTPN22 1940/4885ALDH1A1 1785/4885
US-20040063731-A1 Pharmaceutical formulation comprising pyrazolo[4,3-d]pyrimidines and endothelin receptor antagonists or thienopyrimidines and endothelin receptor antagonists EDNRA, EDNRB, PTGIR PTPN12 2787/4885PTPN22 2711/4885ALDH1A1 3483/4885
US-20040034040-A1 Use of thienopyrimidines DPYD, TBXAS1, TYMS PTPN12 2001/4885PTPN22 1670/4885ALDH1A1 497/4885
US-20020132818-A1 Thienopyrimidines PDE5A, PDE3B, PDE3A PTPN12 1259/4885PTPN22 1102/4885ALDH1A1 313/4885
US-20040072846-A1 Pharmaceutical formulation containing thienopyrimidines and antithrombotics, calcium antagonists, prostaglandins or prostaglandin derivatives PTGER1, TBXA2R, PTGIS PTPN12 2786/4885PTPN22 2788/4885ALDH1A1 2919/4885

“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.