SCHEMBL1027558

SCHEMBL1027558

Nc1ccc(-n2ccncc2=O)cc1F

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.36
ALDH1A1 P00352 2/20 0.36
CA12 O43570 1/20 0.34
CA1 P00915 1/20 0.34
CA2 P00918 1/20 0.34
CA4 P22748 1/20 0.34
CA6 P23280 1/20 0.34
CA5A P35218 1/20 0.34
CA7 P43166 1/20 0.34
CA9 Q16790 1/20 0.34
CA14 Q9ULX7 1/20 0.34
CA5B Q9Y2D0 1/20 0.34
POLB P06746 1/20 0.34
HDAC1 Q13547 2/20 0.33
LCK P06239 2/20 0.33
KIT P10721 2/20 0.33
SRC P12931 2/20 0.33
MAPK14 Q16539 1/20 0.33
PDE2A O00408 1/20 0.32
PDE3B Q13370 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
SCHEMBL8262170 0.81 CYP3A4 (0.45) MAPTALDH1A1POLBLCKKIT
SCHEMBL3568818 0.80 DGAT1 (0.43) MAPK14HTTF10
SCHEMBL13678790 0.78 RPS6KA3 (0.37) MAPTALDH1A1POLBMAPK14F10
SCHEMBL77918 0.76 MAPT (0.48) MAPTALDH1A1MAPK14ALOX15HTT
SCHEMBL30104800 0.76 F10 (0.43) ALDH1A1CA12CA1CA2CA4
SCHEMBL632873 0.76 F10 (0.43) ALDH1A1CA12CA1CA2CA4
SCHEMBL6259090 0.76 ALDH1A1 (0.39) MAPTALDH1A1CA12CA1CA2
Hydrochloric Acid SCHEMBL4999286 0.74 F10 (0.42) ALDH1A1F10
SCHEMBL3830592 0.73 ALDH1A1 (0.47) ALDH1A1PDE3BPDE3AF10
SCHEMBL1027648 0.73 ALDH1A1 (0.39) ALDH1A1CA12CA1CA2CA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7718679-B2 Heteroaryl carboxamides HOFFMAN-LA ROCHE INC. (US) 2010-05-18 US claimed
EP-2076511-A1 NOVEL HETEROARYL CARBOXAMIDES F. Hoffmann-Roche AG (CH) 2009-07-08 EP claimed
EP-1951717-A1 NOVEL PYRROLIDINE DERIVATIVES AS INHIBITORS OF COAGULATION FACTOR XA F.HOFFMANN-LA ROCHE AG (CH) 2008-08-06 EP claimed
WO-2008049747-A1 NOVEL HETEROARYL CARBOXAMIDES F. HOFFMANN-LA ROCHE AG (CH) 2008-05-02 WO claimed
US-20080103143-A1 NOVEL HETEROARYL CARBOXAMIDES HOFFMANN-LA ROCHE INC. 2008-05-01 US claimed
WO-2007057317-A1 NOVEL PYRROLIDINE DERIVATIVES AS INHIBITORS OF COAGULATION FACTOR XA F. HOFFMANN-LA ROCHE AG (CH) 2007-05-24 WO claimed
US-20120122854-A1 Carbocyclic Fused Cyclic Amines BOEHRINGER MARKUS (CH) 2012-05-17 US disclosed
EP-1814855-B1 DICARBOXAMIDE DERIVATIVES AND THEIR USE AS FACTOR XA INHIBITORS HOFFMANN LA ROCHE (CH) 2011-01-19 EP disclosed
US-7820699-B2 Cyclic amines HOFFMANN-LA ROCHE INC. (US) 2010-10-26 US disclosed
US-7718679-B2 Heteroaryl carboxamides HOFFMAN-LA ROCHE INC. (US) 2010-05-18 US disclosed
US-7678917-B2 Factor Xa inhibitors HOFFMAN-LA ROCHE INC. (US) 2010-03-16 US disclosed
US-20090270360-A1 DICARBOXAMIDE DERIVATIVES BOEHRINGER MARKUS 2009-10-29 US disclosed
US-7601752-B2 Pyrrolidine derivatives HOFFMANN-LA ROCHE INC. (US) 2009-10-13 US disclosed
EP-1723164-A1 BETA-AMINOACID-DERIVATIVES AS FACTOR Xa INHIBITORS Sanofi-Aventis Deutschland GmbH (DE) 2006-11-22 EP disclosed
WO-2006114401-A2 NOVEL CYCLIC AMINES F. HOFFMANN-LA ROCHE AG (CH) 2006-11-02 WO disclosed
US-20060247238-A1 Cyclic amines F. HOFFMANN-LA ROCHE AG (CH) 2006-11-02 US disclosed
US-20060106016-A1 Dicarboxamide derivatives HOFFMANN-LA ROCHE INC. 2006-05-18 US disclosed
WO-2006048152-A2 DICARBOXAMIDE DERIVATIVES AND THEIR USE AS FACTOR XA INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2006-05-11 WO disclosed
WO-2005095440-A1 BETA-AMINOACID-DERIVATIVES AS FACTOR Xa INHIBITORS SANOFI-AVENTIS DEUTSCHLAND GMBH (DE) 2005-10-13 WO disclosed
EP-1571154-A1 Beta-aminoacid-derivatives as factor Xa inhibitors Aventis Pharma Deutschland GmbH (DE) 2005-09-07 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 (5 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-20060106016-A1 Dicarboxamide derivatives F2, F12, TFPI MAPT 3567/4885ALDH1A1 1180/4885CA12 242/4885
US-20090270360-A1 DICARBOXAMIDE DERIVATIVES F2, F12, TFPI MAPT 3567/4885ALDH1A1 1180/4885CA12 242/4885
US-20120122854-A1 Carbocyclic Fused Cyclic Amines F12, F11, F2 MAPT 4843/4885ALDH1A1 2287/4885CA12 325/4885
US-20060247238-A1 Cyclic amines F12, F11, F2 MAPT 4282/4885ALDH1A1 2056/4885CA12 1447/4885
US-20080103143-A1 NOVEL HETEROARYL CARBOXAMIDES F12, F11, F2 MAPT 4876/4885ALDH1A1 2514/4885CA12 880/4885

“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.