SCHEMBL6405617

SCHEMBL6405617

O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2O[C@@H]1C(F)(F)F

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PNMT P11086 5/20 0.43
ADRA2A P08913 4/20 0.43
L3MBTL1 Q9Y468 1/20 0.39
AKR1B1 P15121 1/20 0.38
TDP1 Q9NUW8 1/20 0.37
ALDH1A1 P00352 2/20 0.37
GAPDH P04406 1/20 0.36
HSPA1A P0DMV8 1/20 0.36
HSPA8 P11142 1/20 0.36
CD44 P16070 1/20 0.36
MSN P26038 1/20 0.36
PTPN7 P35236 1/20 0.36
EZH2 Q15910 1/20 0.36
MEN1 O00255 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
KMT2A Q03164 1/20 0.36

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
SCHEMBL6409995 1.00 PNMT (0.43) PNMTADRA2AL3MBTL1AKR1B1TDP1
SCHEMBL6407885 0.80 PTGS1 (0.44) PNMTTDP1ALDH1A1
SCHEMBL6410811 0.80 TDP1 (0.37) TDP1NPC1RAB9A
SCHEMBL6407106 0.80 PNMT (0.37) PNMTADRA2ATDP1
SCHEMBL6404285 0.80 PTGS2 (0.44) PNMTTDP1MEN1KMT2A
SCHEMBL6406365 0.80 PTGS2 (0.44) AKR1B1TDP1
SCHEMBL6406723 0.80 PTGS2 (0.44) PNMTTDP1MEN1KMT2A
SCHEMBL6405425 0.80 PTGS2 (0.44) AKR1B1TDP1
SCHEMBL6410893 0.80 GLS (0.38) PNMTADRA2AAKR1B1TDP1ALDH1A1
SCHEMBL6412199 0.80 GLS (0.38) PNMTADRA2AAKR1B1TDP1ALDH1A1

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 2278/4885ADRA2A 426/4885L3MBTL1 2028/4885
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PTGS2, PTGS1, PTGES2 PNMT 1854/4885ADRA2A 555/4885L3MBTL1 1810/4885

“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.