SCHEMBL4592500

SCHEMBL4592500

CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1.CSc1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1.C[S+]([O-])c1ccc(-c2cc(-c3ccncc3)n(-c3ccc(F)cc3)n2)cc1.Fc1ccc(-n2nc(-c3ccccc3)c(Br)c2-c2ccncc2)cc1.Fc1ccc(-n2nc(-c3ccccc3)cc2-c2ccncc2)cc1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 13/20 0.47
PTGS1 P23219 2/20 0.40
CYP2C9 P11712 1/20 0.39
ALOX5 P09917 1/20 0.39
RARA P10276 3/20 0.38
RARB P10826 3/20 0.38
RARG P13631 3/20 0.38
RXRA P19793 3/20 0.38
MAPK13 O15264 1/20 0.38
MAPK12 P53778 1/20 0.38
MAPK11 Q15759 1/20 0.38
MAPK14 Q16539 1/20 0.38
AOC3 Q16853 1/20 0.38

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
SCHEMBL6261746 1.00 PTGS2 (0.47) PTGS2PTGS1CYP2C9ALOX5RARA
SCHEMBL6525798 0.88 MAPK13 (0.48) PTGS2CYP2C9ALOX5MAPK13MAPK12
SCHEMBL4907616 0.83 PTGS2 (0.67) PTGS2PTGS1CYP2C9RARARARB
SCHEMBL4592735 0.76 PTGS2 (0.53) PTGS2PTGS1CYP2C9AOC3
SCHEMBL4593759 0.76 PTGS2 (0.79) PTGS2PTGS1CYP2C9ALOX5RARA
SCHEMBL4592621 0.74 PTGS2 (0.52) PTGS2PTGS1ALOX5MAPK13MAPK12
SCHEMBL8421797 0.73 PTGS2 (0.65) PTGS2PTGS1CYP2C9ALOX5RARA
SCHEMBL4593501 0.71 BRAF (0.55) ALOX5MAPK13MAPK12MAPK11MAPK14
SCHEMBL8421061 0.71 PTGS2 (0.88) PTGS2PTGS1CYP2C9ALOX5RARA
SCHEMBL4668470 0.70 PTGS2 (0.69) PTGS2PTGS1CYP2C9RARARARB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1545535-A4 TREATMENT OF PAIN BY INHIBITION OF P38 MAP KINASE SCIOS INC (US) 2008-06-04 EP disclosed
EP-1545535-A2 TREATMENT OF PAIN BY INHIBITION OF P38 MAP KINASE SCIOS INC. (US) 2005-06-29 EP disclosed
WO-2004024083-A2 METHODS OF BONE HEALING UNIVERSITY OF MEDICINE AND DENTISTRY OF NEW JERSEY (US) 2004-03-25 WO disclosed
WO-2004021988-A2 TREATMENT OF PAIN BY INHIBITION OF P38 MAP KINASE SCIOS INC. (US) 2004-03-18 WO disclosed
US-20030153569-A1 Novel pyrazole and pyrazoline substituted compounds SMITHKLINE BEECHAM CORPORATION 2003-08-14 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 (1 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-20030153569-A1 Novel pyrazole and pyrazoline substituted compounds PDXK, COQ8A, PDK3 PTGS2 3455/4885PTGS1 3580/4885CYP2C9 756/4885

“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.