SCHEMBL5698305

SCHEMBL5698305

CN1CCN(c2ccc(NC(=O)Oc3cc(C(F)(F)F)nn3-c3cccc(C(N)=O)c3)cc2)C1=NC#N

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
F10 P00742 7/20 0.41
F9 P00740 4/20 0.41
F2 P00734 3/20 0.39
PRSS1 P07477 3/20 0.39
PRSS2 P07478 3/20 0.39
PRSS3 P35030 3/20 0.39
KLKB1 P03952 3/20 0.39
THRB P10828 2/20 0.38
MAPT P10636 6/20 0.38
SMN1; SMN2 Q16637 2/20 0.38
POLB P06746 2/20 0.38
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35
TP53 P04637 1/20 0.35

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
SCHEMBL6392516 0.87 F10 (0.53) F10F9F2PRSS1PRSS2
SCHEMBL6392518 0.87 F10 (0.53) F10F9F2PRSS1PRSS2
SCHEMBL5698297 0.86 F10 (0.42) F10F9F2PRSS1PRSS2
SCHEMBL5698230 0.81 F10 (0.45) F10F9F2PRSS1PRSS2
SCHEMBL5698136 0.80 F10 (0.46) F10F9F2PRSS1PRSS2
SCHEMBL5698226 0.80 F10 (0.41) F10F9F2PRSS1PRSS2
SCHEMBL5698221 0.79 F10 (0.47) F10F9F2PRSS1PRSS2
SCHEMBL5698171 0.77 F10 (0.46) F10F9F2PRSS1PRSS2
SCHEMBL5698190 0.76 F10 (0.46) F10F9F2PRSS1PRSS2
SCHEMBL5698208 0.75 F10 (0.40) F10F9F2PRSS1PRSS2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1679073-A1 2-(PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID-N-4-(IMINO-HETEROCYCLYL)-PHENYL-AMIDE DERIVATIVES AND RELATES COMPOUNDS FOR USE AS INHIBITORS OF THE COAGULATION FACTORS XA AND/OR VIIA FOR TREATING THROMBOSES MERCK PATENT GmbH (DE) 2006-07-12 EP claimed
EP-1679073-A1 2-(PHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID-N-4-(IMINO-HETEROCYCLYL)-PHENYL-AMIDE DERIVATIVES AND RELATES COMPOUNDS FOR USE AS INHIBITORS OF THE COAGULATION FACTORS XA AND/OR VIIA FOR TREATING THROMBOSES MERCK PATENT GmbH (DE) 2006-07-12 EP disclosed