SCHEMBL6405847

SCHEMBL6405847

O=C(O)C1Cc2cc(I)ccc2OC1C(F)(F)F

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
PNMT P11086 3/20 0.37
TDP1 Q9NUW8 1/20 0.37
ADRA2A P08913 1/20 0.35
DRD5 P21918 1/20 0.35
P2RY6 Q15077 1/20 0.35
SIGMAR1 Q99720 1/20 0.35
AR P10275 1/20 0.34
FFAR4 Q5NUL3 3/20 0.32
FFAR1 O14842 1/20 0.31
PTGS2 P35354 6/20 0.31
PTGS1 P23219 2/20 0.31

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
SCHEMBL6407106 1.00 PNMT (0.37) PNMTTDP1ADRA2ADRD5P2RY6
SCHEMBL6410811 0.84 TDP1 (0.37) TDP1FFAR4FFAR1PTGS2PTGS1
SCHEMBL6405425 0.84 PTGS2 (0.44) TDP1FFAR4PTGS2PTGS1
SCHEMBL6407885 0.84 PTGS1 (0.44) PNMTTDP1FFAR4FFAR1PTGS2
SCHEMBL6404285 0.84 PTGS2 (0.44) PNMTTDP1DRD5P2RY6AR
SCHEMBL6410893 0.84 GLS (0.38) PNMTTDP1ADRA2AP2RY6AR
SCHEMBL6406723 0.84 PTGS2 (0.44) PNMTTDP1DRD5P2RY6AR
SCHEMBL6412199 0.84 GLS (0.38) PNMTTDP1ADRA2AP2RY6AR
SCHEMBL6406365 0.84 PTGS2 (0.44) TDP1FFAR4PTGS2PTGS1
SCHEMBL6407208 0.84 PTGS1 (0.44) PNMTTDP1FFAR4FFAR1PTGS2

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-6951948-B2 Method for synthesis of substituted azole libraries ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2005-10-04 US disclosed
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 2278/4885TDP1 1920/4885ADRA2A 426/4885
US-20030232844-A1 Dihydrobenzopyrans, dihydrobenzothiopyrans, and tetrahydroquinolines for the treatment of cox-2 mediated disorders PTGS2, PTGS1, PTGES2 PNMT 1854/4885TDP1 1068/4885ADRA2A 555/4885

“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.