SCHEMBL6405430

SCHEMBL6405430

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

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.38
HTR2C P28335 1/20 0.37
HTR2B P41595 1/20 0.37
TDP1 Q9NUW8 1/20 0.34
ALDH1A1 P00352 3/20 0.34
THRB P10828 1/20 0.34
AKR1B1 P15121 1/20 0.34
ABCC9 O60706 1/20 0.34
ABCC8 Q09428 1/20 0.34
KCNJ11 Q14654 1/20 0.34
KCNJ8 Q15842 1/20 0.34
LMNA P02545 2/20 0.34
GRIA2 P42262 1/20 0.34
NPC1 O15118 1/20 0.33
RAB9A P51151 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
TRPV4 Q9HBA0 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33

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
SCHEMBL6406242 1.00 TSHR (0.38) TSHRHTR2CHTR2BTDP1ALDH1A1
SCHEMBL6407278 0.88 KMT2A (0.40) TSHRALDH1A1THRBABCC9ABCC8
SCHEMBL6413291 0.88 KMT2A (0.40) TSHRALDH1A1THRBABCC9ABCC8
SCHEMBL6403549 0.87 PNMT (0.43) TDP1ALDH1A1AKR1B1LMNAL3MBTL1
SCHEMBL6406276 0.87 PNMT (0.43) TDP1ALDH1A1AKR1B1LMNAL3MBTL1
SCHEMBL6410836 0.85 PNMT (0.43)
SCHEMBL6409784 0.85 PNMT (0.43)
SCHEMBL6406928 0.84 CYP2D6 (0.40) TDP1ALDH1A1NPC1RAB9AMEN1
SCHEMBL6406375 0.84 CYP2D6 (0.40) TDP1ALDH1A1NPC1RAB9AMEN1
SCHEMBL6407228 0.82 ALDH1A1 (0.38) TSHRALDH1A1LMNANPC1RAB9A

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
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
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PHARMACIA CORPORATION 2003-12-18 US disclosed
EP-1274700-A1 DIHYDROBENZOPYRANS, DIHYDROBENZOTHIOPYRANS, AND TETRAHYDROQUINOLINES FOR THE TREATMENT OF COX-2-MEDIATED DISORDERS Pharmacia Corporation (US) 2003-01-15 EP disclosed
WO-2001049675-A1 DIHYDROBENZOPYRANS, DIHYDROBENZOTHIOPYRANS, AND TETRAHYDROQUINOLINES FOR THE TREATMENT OF COX-2-MEDIATED DISORDERS PHARMACIA CORPORATION (US) 2001-07-12 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 (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 TSHR 1614/4885HTR2C 75/4885HTR2B 179/4885
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PTGS2, PTGS1, PTGES2 TSHR 1759/4885HTR2C 141/4885HTR2B 348/4885

“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.