SCHEMBL3027958

SCHEMBL3027958

[CH2]c1ccc(OC(F)(F)F)cc1OC

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GPR3 P46089 4/20 0.43
RUNX1 Q01196 2/20 0.43
CA12 O43570 1/20 0.42
CA1 P00915 1/20 0.42
CA2 P00918 1/20 0.42
CA7 P43166 1/20 0.42
CA9 Q16790 1/20 0.42
CA14 Q9ULX7 1/20 0.42
CRHR1 P34998 3/20 0.40
SCN5A Q14524 1/20 0.39
HCRTR1 O43613 2/20 0.39
GRIN2B Q13224 2/20 0.39
HCRTR2 O43614 1/20 0.38
KIF11 P52732 1/20 0.38

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
SCHEMBL2039233 0.88 GPR3 (0.46) GPR3RUNX1SCN5AKIF11
SCHEMBL711638 0.87 GPR3 (0.42) GPR3RUNX1CA12CA1CA2
SCHEMBL12422184 0.84 CA12 (0.61) GPR3RUNX1CA12CA1CA2
SCHEMBL126703 0.81 CA12 (0.62) CA12CA1CA2CA7CA9
SCHEMBL13968338 0.81 GPR3 (0.44) GPR3RUNX1CA12CA1CA2
SCHEMBL12180463 0.81 GPR3 (0.44) GPR3RUNX1CA12CA1CA2
SCHEMBL4176039 0.80 PTGS1 (0.43) GPR3RUNX1CA12CA1CA2
SCHEMBL23099950 0.79 RUNX1 (0.42) GPR3RUNX1CA12CA1CA2
SCHEMBL365669 0.79 GCGR (0.52) RUNX1CA2
SCHEMBL9474451 0.79 ALDH1A1 (0.63) GPR3RUNX1CA12CA1CA2

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 35 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3122751-B1 CONDENSED [1,4]DIAZEPINE COMPOUNDS AS AUTOTAXIN (ATX) AND LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION INHIBITORS HOFFMANN LA ROCHE (CH) 2019-10-30 EP claimed
US-8741934-B2 Inhibitors of ion channels PFIZER LIMITED (GB) 2014-06-03 US claimed
US-20130072471-A1 Inhibitors of Ion Channels MARRON BRIAN EDWARD (US) 2013-03-21 US claimed
US-8357711-B2 Heterocyclic sulfonamides as inhibitors of ion channels PFIZER LIMITED (GB) 2013-01-22 US claimed
EP-1995241-B1 Inhibitors of ion channels ICAGEN INC (US) 2010-03-17 EP claimed
US-20090143358-A1 INHIBITORS OF ION CHANNELS ICAGEN, INC. (US) 2009-06-04 US claimed
EP-1995241-A1 Inhibitors of ion channels ICAgen, Incorporated (US) 2008-11-26 EP claimed
WO-2008118758-A1 INHIBITORS OF ION CHANNELS ICAGEN, INC. (GB) 2008-10-02 WO claimed
US-8741934-B2 Inhibitors of ion channels PFIZER LIMITED (GB) 2014-06-03 US disclosed
EP-1957073-B1 MEDICINAL DRUG OTSUKA PHARMA CO LTD (JP) 2014-04-23 EP disclosed
US-8551999-B2 Heterocyclic compound and pharmaceutical composition thereof OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2013-10-08 US disclosed
EP-2612858-A1 STAT3/5 activation inhibitor OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2013-07-10 EP disclosed
US-20130072471-A1 Inhibitors of Ion Channels MARRON BRIAN EDWARD (US) 2013-03-21 US disclosed
US-8357711-B2 Heterocyclic sulfonamides as inhibitors of ion channels PFIZER LIMITED (GB) 2013-01-22 US disclosed
EP-1957073-A2 MEDICINAL DRUG OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2008-08-20 EP disclosed
WO-2008044667-A1 STAT3/5 ACTIVATION INHIBITOR OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2008-04-17 WO disclosed
US-20070270422-A1 Aromatic Compounds OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2007-11-22 US disclosed
WO-2007066784-A2 DIARYLETHER DERIVATIVES AS ANTITUMOR AGENTS OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2007-06-14 WO disclosed
EP-1773797-A2 AROMATIC COMPOUNDS OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2007-04-18 EP disclosed
WO-2006014012-A2 AROMATIC COMPOUNDS OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2006-02-09 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 (3 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-20130072471-A1 Inhibitors of Ion Channels TRPV1, TRPV5, TRPA1 GPR3 583/4885RUNX1 2729/4885CA12 2666/4885
US-20090143358-A1 INHIBITORS OF ION CHANNELS TRPV1, TRPV5, TRPA1 GPR3 583/4885RUNX1 2729/4885CA12 2666/4885
US-20070270422-A1 Aromatic Compounds COL1A1, COL2A1, COL14A1 GPR3 807/4885RUNX1 602/4885CA12 2300/4885

“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.