SCHEMBL6409784

SCHEMBL6409784

NS(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)O)[C@@H](C(F)(F)F)O2

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PNMT P11086 5/20 0.43
CA1 P00915 13/20 0.40
CA2 P00918 13/20 0.40
CA12 O43570 12/20 0.40
CA7 P43166 12/20 0.40
CA14 Q9ULX7 11/20 0.40
CA9 Q16790 8/20 0.39
GAPDH P04406 1/20 0.36
HSPA1A P0DMV8 1/20 0.36
PTPN7 P35236 1/20 0.36
PTGS1 P23219 1/20 0.35
PTGS2 P35354 1/20 0.35

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
SCHEMBL6410836 1.00 PNMT (0.43) PNMTCA1CA2CA12CA7
SCHEMBL6406276 0.88 PNMT (0.43) PNMTPTGS1PTGS2
SCHEMBL6403549 0.88 PNMT (0.43) PNMTPTGS1PTGS2
SCHEMBL6406242 0.85 TSHR (0.38)
SCHEMBL6406928 0.85 CYP2D6 (0.40) PNMT
SCHEMBL6405430 0.85 TSHR (0.38)
SCHEMBL6406375 0.85 CYP2D6 (0.40) PNMT
SCHEMBL6412298 0.83 ALDH1A1 (0.38)
SCHEMBL6407228 0.83 ALDH1A1 (0.38)
SCHEMBL6410811 0.82 TDP1 (0.37) PTGS1PTGS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050010050-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of COX-2-mediated disorders G.D. SEARLE & CO. (US) 2005-01-13 US disclosed
US-6822102-B2 COMPOUNDS SUCH AS (2S,3R)-6,8-DICHLORO-3,4-DIHYDRO-2-(TRIFLUOROMETHYL)-2H-1-BENZOPYRAN-3 -CARBOXYLIC ACID, USED AS ANTIINFLAMMATORY, ANTIARTHRITIC, ANTICARCINOGENIC AGENTS OR ANALGESICS PHARMACIA CORPORATION 2004-11-23 US disclosed
EP-1274700-B1 DIHYDROBENZOPYRANS, DIHYDROBENZOTHIOPYRANS, AND TETRAHYDROQUINOLINES FOR THE TREATMENT OF COX-2-MEDIATED DISORDERS PHARMACIA CORP (US) 2004-11-17 EP disclosed
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PHARMACIA CORPORATION 2003-12-18 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 (2 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-20050010050-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of COX-2-mediated disorders PTGS2, PTGES2, PTGER2 PNMT 2278/4885CA1 2957/4885CA2 2081/4885
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PTGS2, PTGS1, PTGES2 PNMT 1854/4885CA1 3066/4885CA2 2552/4885

“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.