SCHEMBL3075736

SCHEMBL3075736

O=[N+]([O-])c1ccc2c3ccc(S(=O)(=O)[O-])cc3[s+](C(F)(F)F)c2c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 3/20 0.37
CA5A P35218 3/20 0.37
CA1 P00915 2/20 0.37
CA9 Q16790 2/20 0.37
KIF11 P52732 1/20 0.36
KMT2A Q03164 3/20 0.36
GAA P10253 1/20 0.36
HTT P42858 1/20 0.36
MEN1 O00255 2/20 0.36
MAPT P10636 1/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPK1 P28482 1/20 0.36
CA12 O43570 1/20 0.36
CA3 P07451 1/20 0.36
CA4 P22748 1/20 0.36
CA6 P23280 1/20 0.36
CA7 P43166 1/20 0.36
CA13 Q8N1Q1 1/20 0.36
CA14 Q9ULX7 1/20 0.36
CA5B Q9Y2D0 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
Trifluoromethanesulfonic Acid SCHEMBL5094785 0.89 GRIA1 (0.39) CA2CA5ACA1CA9KIF11
SCHEMBL13144458 0.88 ALDH1A1 (0.42) CA2CA5ACA1CA9KIF11
SCHEMBL3116170 0.86 MAPT (0.34) CA2CA5AKMT2AMEN1MAPT
SCHEMBL6993736 0.85 MEN1 (0.41) KIF11KMT2AMEN1MAPTALDH1A1
Trifluoromethanesulfonic Acid SCHEMBL9420028 0.84 KIF11 (0.38) CA2CA5ACA1CA9KIF11
SCHEMBL10432083 0.82 KIF11 (0.43) KIF11KMT2AMEN1MAPTALDH1A1
SCHEMBL356010 0.81 LMNA (0.33) KMT2A
Trifluoromethanesulfonic Acid SCHEMBL9419957 0.77 CASP6 (0.40) CA2CA5ACA1CA9KIF11
SCHEMBL3116165 0.75 HPGD (0.36) CA2CA5AKMT2AMEN1MAPT
SCHEMBL13304950 0.75 S100A4 (0.38) KIF11KMT2AHTTMEN1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100227859-A1 TRICYCLIC COMPOUNDS AS MATRIX METALLOPROTEINASE INHIBITORS WYETH LLC 2010-09-09 US disclosed
EP-2144893-A2 TRICYCLIC COMPOUNDS AS MATRIX METALLOPROTEINASE INHIBITORS Wyeth a Corporation of the State of Delaware (US) 2010-01-20 EP disclosed
EP-2074107-A2 TRICYCLIC COMPOUNDS AS MATRIX METALLOPROTEINASE INHIBITORS Wyeth a Corporation of the State of Delaware (US) 2009-07-01 EP disclosed
WO-2008137816-A2 TRICYCLIC COMPOUNDS AS MATRIX METALLOPROTEINASE INHIBITORS WYETH (US) 2008-11-13 WO disclosed
WO-2008057254-A2 TRICYCLIC COMPOUNDS AS MATRIX METALLOPROTEINASE INHIBITORS WYETH (US) 2008-05-15 WO disclosed
EP-0647638-B1 (HALOALKYL)DIBENZO-ONIUM SULFONATE, PROCESS FOR PRODUCING THE SAME, AND HALOALKYLATING AGENT AND METHOD DAIKIN IND LTD (JP) 1998-10-07 EP disclosed
US-5569771-A (Haloalkyl) dibenzooniumsulfonate and its production methods; and a haloalkylating agent and haloalkylating methods DAIKIN INDUSTRIES LTD. (JP) 1996-10-29 US disclosed
EP-0647638-A1 (HALOALKYL)DIBENZO-ONIUM SULFONATE, PROCESS FOR PRODUCING THE SAME, AND HALOALKYLATING AGENT AND METHOD DAIKIN INDUSTRIES, LIMITED (JP) 1995-04-12 EP 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-20100227859-A1 TRICYCLIC COMPOUNDS AS MATRIX METALLOPROTEINASE INHIBITORS MMP13, MMP2, MMP12 CA2 345/4885CA5A 277/4885CA1 209/4885

“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.