SCHEMBL3520618

SCHEMBL3520618

O=c1ccc2c(S(OS(=O)(=O)C(F)(F)F)(c3ccccc3)c3ccccc3)cccc2o1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 5/20 0.40
KCNA3 P22001 1/20 0.39
MAOB P27338 2/20 0.37
CYP3A4 P08684 2/20 0.35
CA12 O43570 2/20 0.33
CA1 P00915 2/20 0.33
CA9 Q16790 2/20 0.33
CA2 P00918 1/20 0.33
LMNA P02545 1/20 0.33
CA3 P07451 1/20 0.33
CA4 P22748 1/20 0.33
CA6 P23280 1/20 0.33
CA5A P35218 1/20 0.33
CA7 P43166 1/20 0.33
MCL1 Q07820 1/20 0.33
SOST Q9BQB4 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
CA14 Q9ULX7 1/20 0.33
CA5B Q9Y2D0 1/20 0.33
KDM4E B2RXH2 1/20 0.32

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
SCHEMBL3522617 0.89 CYP2A6 (0.35) CYP2A6KCNA3MAOBCYP3A4CA1
SCHEMBL3520069 0.81 MAOA (0.47) CYP3A4LMNAKDM4EALDH1A1GLA
SCHEMBL3517598 0.80 CYP2A6 (0.40) CYP2A6KCNA3MAOBCA12CA1
SCHEMBL3522451 0.77 MAOB (0.45) MAOBCA12CA9MCL1TDP1
SCHEMBL3519718 0.77 PTGES2 (0.32) LMNAKDM4EALDH1A1
SCHEMBL547977 0.77 CA1 (0.45) CA1CA9CA2
SCHEMBL3521815 0.76 MAOB (0.52) MAOBCA12CA1CA9CA2
SCHEMBL3367208 0.75 PKM (0.49) MAOBCA12CA9PKM
SCHEMBL36035 0.74 CA1 (0.45) CA1CA9CA2
SCHEMBL8464810 0.73 CYP2A6 (0.56) CYP2A6KCNA3MAOBCYP3A4CA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7833691-B2 Heterocycle-bearing onium salts WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2010-11-16 US disclosed
EP-1481973-B1 HETEROCYCLE-BEARING ONIUM SALTS WAKO PURE CHEM IND LTD (JP) 2008-12-31 EP disclosed
EP-1953149-A2 A heterocycle-containing onium salt Wako Pure Chemical Industries, Ltd. (JP) 2008-08-06 EP disclosed
US-20080161520-A1 Heterocycle-bearing onium salts WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2008-07-03 US disclosed
US-7318991-B2 Diphenylsulfonium compounds in which the S atom is additionally attached to a xanthene-9-onyl-2-yl- or coumarin-7-yl- ring; acid generator for a chemically amplified resist; photopolymerization initiator for polymerizing an epoxide or a vinyl ether WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2008-01-15 US disclosed
US-20050233253-A1 Diphenylsulfonium compounds in which the S atom is additionally attached to a xanthene-9-onyl-2-yl- or coumarin-7-yl- ring; acid generator for a chemically amplified resist; photopolymerization initiator for polymerizing an epoxide or a vinyl ether WAKO PURE CHEMICAL INDUSTRIES, LTD (JP) 2005-10-20 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-20050233253-A1 Diphenylsulfonium compounds in which the S atom is additionally attached to a xanthene-9-onyl-2-yl- or coumarin-7-yl- ring; acid generator for a chemically amplified resist; photopolymerization initiator for polymerizing an epoxide or a vinyl ether NOX4, CBR1, CBR3 CYP2A6 617/4885KCNA3 255/4885MAOB 1286/4885
US-20080161520-A1 Heterocycle-bearing onium salts MCM5, NIT2, PCNA CYP2A6 4468/4885KCNA3 2328/4885MAOB 1248/4885

“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.