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SCHEMBL4643440

SCHEMBL4643440

O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccc(-c3ccc([I+]c4ccc(-c5ccc([S+](c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1

nearest known ligand 0.33

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ PTPN1 P18031 1/20 0.33
▸ CA1 P00915 4/20 0.32
▸ CA2 P00918 4/20 0.32
▸ MMP1 P03956 2/20 0.32
▸ MMP2 P08253 2/20 0.32
▸ MMP9 P14780 2/20 0.32
▸ MMP8 P22894 2/20 0.32
▸ MMP13 P45452 2/20 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
SCHEMBL4643827 0.89 SOS1 (0.33) CA1CA2MMP1MMP2MMP9
SCHEMBL4641435 0.89 CA1 (0.30) CA1CA2MMP1MMP2MMP9
SCHEMBL4641390 0.89 CA1 (0.34) CA1CA2MMP1MMP2MMP9
SCHEMBL4643400 0.89 KCNH2 (0.34) —
SCHEMBL4644645 0.88 — —
SCHEMBL4642255 0.88 CA1 (0.35) CA1CA2MMP1MMP2MMP9
SCHEMBL4643684 0.88 SOS1 (0.32) —
SCHEMBL6117378 0.88 CA2 (0.37) PTPN1CA1CA2MMP1MMP2
Trifluoromethanesulfonic Acid SCHEMBL4643720 0.86 GPR3 (0.38) PTPN1CA1CA2
SCHEMBL1482705 0.86 CA2 (0.38) PTPN1CA1CA2MMP1MMP2

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
EP-1443042-B1 HYBRID ONIUM SALT WAKO PURE CHEM IND LTD (JP) 2008-08-13 — — EP disclosed
US-7101918-B2 Hybrid type onium salt WAKO PURE CHEMICAL INDUSTRIES, LTD. (JP) 2006-09-05 — — US disclosed
US-20050020710-A1 Hybrid onium salt WAKO PURE CHEMICALS INDUSTRIES, LTD. (JP) 2005-01-27 — — US disclosed
EP-1443042-A1 HYBRID ONIUM SALT Wako Pure Chemical Industries, Ltd. (JP) 2004-08-04 — — EP disclosed