SCHEMBL4504052

SCHEMBL4504052

CCCCOc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 13/20 1.00
PTGS2 P35354 12/20 1.00
KDM4E B2RXH2 1/20 0.52
USP2 O75604 1/20 0.52
ALDH1A1 P00352 1/20 0.52
TP53 P04637 1/20 0.52
HPGD P15428 1/20 0.52
KMT2A Q03164 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
NPSR1 Q6W5P4 1/20 0.52

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
SCHEMBL27513987 0.81 PTGS1 (0.69) PTGS1PTGS2KDM4ETP53
SCHEMBL4718068 0.81 PTGS2 (0.82) PTGS1PTGS2KDM4EALDH1A1SMN1; SMN2
SCHEMBL4721193 0.80 PTGS1 (1.00) PTGS1PTGS2
SCHEMBL4718168 0.79 PTGS1 (0.83) PTGS1PTGS2KDM4EUSP2ALDH1A1
SCHEMBL4721120 0.79 PTGS1 (0.83) PTGS1PTGS2KDM4EUSP2ALDH1A1
SCHEMBL4718829 0.79 PTGS1 (1.00) PTGS1PTGS2KDM4EUSP2ALDH1A1
SCHEMBL4718650 0.78 PTGS1 (0.81) PTGS1PTGS2KDM4EUSP2ALDH1A1
SCHEMBL4722523 0.77 PTGS1 (0.76) PTGS1PTGS2KDM4EUSP2ALDH1A1
SCHEMBL6408442 0.75 PTGS1 (0.67) PTGS1PTGS2KDM4ETP53HPGD
SCHEMBL4721292 0.75 SDHB (0.81) PTGS1PTGS2KDM4EUSP2ALDH1A1

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 48 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070270428-A1 Use of Cyclooxygenase-2 Inhibitors for the Treatment of Depressive Disorders GLAXO GROUP LIMITED (GB) 2007-11-22 US claimed
US-20070142411-A1 Use of cyclooxygenase-2 selective inhibitors for the treatment of schizophrenic disorders GLAXO GROUP LIMITED (GB) 2007-06-21 US claimed
US-20060194824-A1 Compositions containing pyrimidine derivatives as inhibitors of cox-2 GLAXO GROUP LIMITED (GB) 2006-08-31 US claimed
EP-1687000-A2 USE OF CYCLOOXYGENASE-2 INHIBITORS FOR THE TREATMENT OF DEPRESSIVE DISORDERS GLAXO GROUP LIMITED (GB) 2006-08-09 EP claimed
EP-1687001-A2 USE OF CYCLOOXYGENASE-2 SELECTIVE INHIBITORS FOR THE TREATMENT OF SCHIZOPHRENIC DISORDERS GLAXO GROUP LIMITED (GB) 2006-08-09 EP claimed
CN-1255387-C Pyrimidine derivatives useful as selective COX-2 inhibitors GLAXO GROUP LTD (GB) 2006-05-10 CN claimed
EP-1390351-B1 PYRIMIDINE DERIVATIVES USEFUL AS SELECTIVE COX-2 INHIBITORS GLAXO GROUP LTD (GB) 2006-05-03 EP claimed
US-7026327-B2 Pyrimidine derivatives useful as selective COX-2 inhibitors GLAXO GROUP LIMITED (GB) 2006-04-11 US claimed
EP-1569913-A1 COMPOSITIONS CONTAINING PYRIMIDINE DERIVATIVES AS INHIBITORS OF COX-2 GLAXO GROUP LIMITED (GB) 2005-09-07 EP claimed
WO-2005049034-A2 USE OF CYCLOOXYGENASE-2 SELECTIVE INHIBITORS FOR THE TREATMENT OF SCHIZOPHRENIC DISORDERS GLAXO GROUP LIMITED (GB) 2005-06-02 WO claimed
WO-2005048999-A2 USE OF CYCLOOXYGENASE-2 INHIBITORS FOR THE TREATMENT OF DEPRESSIVE DISORDERS GLAXO GROUP LIMITED (GB) 2005-06-02 WO claimed
US-20050032821-A1 Pyrimidine derivatives useful as selective cox-2 inhibitors GLAXO GROUP LIMITED (GB) 2005-02-10 US claimed
WO-2004048344-A1 COMPOSITIONS CONTAINING PYRIMIDINE DERIVATIVES AS INHIBITORS OF COX-2 GLAXO GROUP LIMITED (GB) 2004-06-10 WO claimed
EP-1390351-A1 PYRIMIDINE DERIVATIVES USEFUL AS SELECTIVE COX-2 INHIBITORS GLAXO GROUP LIMITED (GB) 2004-02-25 EP claimed
WO-2002096885-A1 PYRIMIDINE DERIVATIVES USEFUL AS SELECTIVE COX-2 INHIBITORS GLAXO GROUP LIMITED (GB) 2002-12-05 WO claimed
US-20090163475-A1 CRYSTALLINE FORM OF BENZAZEPINIUM MALEATE DERIVATIVE GLAXO GROUP LIMITED (GB) 2009-06-25 US disclosed
CN-101184735-A Crystalline form of benzazepinium maleate derivative GLAXO GROUP LTD (GB) 2008-05-21 CN disclosed
WO-2004048344-A1 COMPOSITIONS CONTAINING PYRIMIDINE DERIVATIVES AS INHIBITORS OF COX-2 GLAXO GROUP LIMITED (GB) 2004-06-10 WO disclosed
EP-1390351-A1 PYRIMIDINE DERIVATIVES USEFUL AS SELECTIVE COX-2 INHIBITORS GLAXO GROUP LIMITED (GB) 2004-02-25 EP disclosed
WO-2002096885-A1 PYRIMIDINE DERIVATIVES USEFUL AS SELECTIVE COX-2 INHIBITORS GLAXO GROUP LIMITED (GB) 2002-12-05 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-20070270428-A1 Use of Cyclooxygenase-2 Inhibitors for the Treatment of Depressive Disorders TPH2, PTGS2, PTGES2 PTGS1 13/4885PTGS2 2/4885KDM4E 2042/4885
US-20090163475-A1 CRYSTALLINE FORM OF BENZAZEPINIUM MALEATE DERIVATIVE CYP3A5, GABRA5, SLC6A13 PTGS1 3843/4885PTGS2 4144/4885KDM4E 404/4885
US-20060194824-A1 Compositions containing pyrimidine derivatives as inhibitors of cox-2 DPYD, PTGS2, TYMP PTGS1 7/4885PTGS2 2/4885KDM4E 2785/4885
US-20050032821-A1 Pyrimidine derivatives useful as selective cox-2 inhibitors HRH2, PTGS2, CYP2J2 PTGS1 5/4885PTGS2 2/4885KDM4E 2449/4885
US-20070142411-A1 Use of cyclooxygenase-2 selective inhibitors for the treatment of schizophrenic disorders PTGES2, PTGER2, PTGDR2 PTGS1 10/4885PTGS2 5/4885KDM4E 3033/4885

“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.