Sugi Predict

Sugi Predict / Compounds / SCHEMBL2686773

SCHEMBL2686773

SCHEMBL2686773

O=C(CCl)c1ccc(Br)c(F)c1

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ GSK3B P49841 7/20 0.47
▸ ALDH1A1 P00352 5/20 0.44
▸ HIF1A Q16665 2/20 0.44
▸ TRPA1 O75762 1/20 0.44
▸ MAPK1 P28482 1/20 0.44
▸ KDM4E B2RXH2 1/20 0.41
▸ MAOB P27338 1/20 0.40
▸ RAB9A P51151 2/20 0.40
▸ NPC1 O15118 1/20 0.40
▸ TP53 P04637 1/20 0.40
▸ CES2 O00748 1/20 0.39
▸ CES1 P23141 1/20 0.39
▸ RAF1 P04049 1/20 0.39
▸ KIF11 P52732 1/20 0.38
▸ MAPT P10636 2/20 0.38
▸ POLB P06746 1/20 0.38
▸ PTPN1 P18031 1/20 0.37

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
SCHEMBL4949504 0.83 ACHE (0.42) GSK3BALDH1A1MAOBRAB9ANPC1
SCHEMBL2953875 0.83 PTPN1 (0.57) GSK3BMAOBCES2CES1KIF11
SCHEMBL247898 0.82 CES2 (0.59) GSK3BALDH1A1HIF1ATRPA1MAPK1
SCHEMBL29464070 0.82 CES2 (0.59) GSK3BALDH1A1HIF1ATRPA1MAPK1
SCHEMBL14419584 0.82 GSK3B (0.52) GSK3BALDH1A1HIF1ATRPA1MAPK1
SCHEMBL1349781 0.81 MAPT (0.54) ALDH1A1RAB9ANPC1MAPTPOLB
SCHEMBL12609858 0.79 GSK3B (0.53) GSK3BALDH1A1HIF1ATRPA1MAPK1
Hydrochloric Acid SCHEMBL3941502 0.79 CES2 (0.55) GSK3BALDH1A1HIF1ATRPA1MAPK1
SCHEMBL5455143 0.79 KDM4E (0.49) GSK3BALDH1A1HIF1ATRPA1MAPK1
SCHEMBL2630705 0.79 GSK3B (0.53) GSK3BALDH1A1HIF1ATRPA1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2688870-B1 HETEROCYCLIC AMINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2017-02-01 — — EP disclosed
US-20160272626-A1 PYRAZINE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2016-09-22 — — US disclosed
US-9260414-B2 Inhibitors of hepatitic C virus THERAVANCE BIOPHARMA R&D IP, LLC (US) 2016-02-16 — — US disclosed
EP-2917211-A1 PYRAZINE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2015-09-16 — — EP disclosed
EP-2718271-B1 SUBSTITUTED BENZAMIDE DERIVATIVES HOFFMANN LA ROCHE (CH) 2015-08-12 — — EP disclosed
US-9029370-B2 Substituted benzamide derivatives HOFFMANN-LA ROCHE INC. (US) 2015-05-12 — — US disclosed
US-20150071878-A1 NOVEL INHIBITORS OF HEPATITIC C VIRUS THERAVANCE BIOPHARMA R&D IP, LLC (US) 2015-03-12 — — US disclosed
US-8921372-B2 Inhibitors of hepatitis C virus THERAVANCE BIOPHARMA R&D IP, LLC (US) 2014-12-30 — — US disclosed
US-8802673-B2 Heterocyclic amine derivatives Hoffmann-La Roche Inc (US) 2014-08-12 — — US disclosed
WO-2014072257-A1 PYRAZINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2014-05-15 — — WO disclosed
EP-2688870-A1 HETEROCYCLIC AMINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2014-01-29 — — EP disclosed
EP-2635571-A1 NOVEL INHIBITORS OF HEPATITIS C VIRUS Theravance, Inc. (US) 2013-09-11 — — EP disclosed
WO-2012168265-A1 SUBSTITUTED BENZAMIDE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2012-12-13 — — WO disclosed
US-20120316165-A1 SUBSTITUTED BENZAMIDE DERIVATIVES HOFFMANN-LA ROCHE INC. 2012-12-13 — — US disclosed
US-20120245172-A1 HETEROCYCLIC AMINE DERIVATIVES HOFFMANN-LA ROCHE INC. 2012-09-27 — — US disclosed
WO-2012126922-A1 HETEROCYCLIC AMINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2012-09-27 — — WO disclosed
WO-2012123298-A1 ANTIVIRAL COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2012-09-20 — — WO disclosed
US-20120230951-A1 ANTIVIRAL COMPOUNDS ALAM MUZAFFAR (US) 2012-09-13 — — US disclosed
WO-2012061552-A1 NOVEL INHIBITORS OF HEPATITIS C VIRUS THERAVANCE, INC. (US) 2012-05-10 — — WO disclosed
US-20120114600-A1 NOVEL INHIBITORS OF HEPATITIS C VIRUS THERAVANCE, INC. (US) 2012-05-10 — — 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 (6 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-20120245172-A1 HETEROCYCLIC AMINE DERIVATIVES TAAR1, TAAR5, MTNR1A GSK3B 783/4885ALDH1A1 609/4885HIF1A 1141/4885
US-20160272626-A1 PYRAZINE DERIVATIVES HCRTR2, PER2, HCRTR1 GSK3B 1176/4885ALDH1A1 1354/4885HIF1A 1412/4885
US-20150071878-A1 NOVEL INHIBITORS OF HEPATITIC C VIRUS HAVCR2, SLC10A1, HDGF GSK3B 612/4885ALDH1A1 2379/4885HIF1A 3937/4885
US-20120316165-A1 SUBSTITUTED BENZAMIDE DERIVATIVES NPY4R, PER2, NPY1R GSK3B 176/4885ALDH1A1 600/4885HIF1A 1989/4885
US-20120230951-A1 ANTIVIRAL COMPOUNDS HAVCR2, EIF2AK2, MAVS GSK3B 575/4885ALDH1A1 1653/4885HIF1A 3245/4885
US-20120114600-A1 NOVEL INHIBITORS OF HEPATITIS C VIRUS HAVCR2, SLC10A1, ZC3HAV1 GSK3B 690/4885ALDH1A1 1042/4885HIF1A 3606/4885

“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.