SCHEMBL7080765

SCHEMBL7080765

CCCC(Oc1ccc2cc[n+]([O-])cc2c1)C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PPARG P37231 3/20 0.42
PPARA Q07869 3/20 0.42
F10 P00742 8/20 0.40
PRSS1 P07477 3/20 0.40
F9 P00740 1/20 0.37
NAMPT P43490 1/20 0.37
F2 P00734 3/20 0.36
ADCY6 O43306 2/20 0.36
ADCY3 O60266 2/20 0.36
ADCY9 O60503 2/20 0.36
ADCY5 O95622 2/20 0.36
ADCY8 P40145 2/20 0.36
GCGR P47871 2/20 0.36
ADCY7 P51828 2/20 0.36
ADCY2 Q08462 2/20 0.36
ADCY1 Q08828 2/20 0.36
ADCY4 Q8NFM4 2/20 0.36
KMT2A Q03164 1/20 0.35
ALDH1A1 P00352 2/20 0.35
SMN1; SMN2 Q16637 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
SCHEMBL7081749 0.81 F10 (0.42) PPARGPPARAF10PRSS1F9
SCHEMBL7076322 0.80 F10 (0.51) F10PRSS1F2PRSS2PRSS3
SCHEMBL7002197 0.78 F10 (0.47) F10PRSS1NAMPTF2KMT2A
SCHEMBL7006420 0.78 F10 (0.65) F10PRSS1F2PRSS2PRSS3
SCHEMBL7007614 0.78 F10 (0.65) F10PRSS1F2PRSS2PRSS3
SCHEMBL7007797 0.78 F10 (0.53) F10PRSS1F2PRSS2PRSS3
SCHEMBL6422067 0.78 F10 (0.53) F10PRSS1F2PRSS2PRSS3
SCHEMBL6298107 0.78 F10 (0.53) F10PRSS1F2PRSS2PRSS3
SCHEMBL7075874 0.77 POLB (0.40) F10PRSS1NAMPTF2KMT2A
SCHEMBL6296860 0.76 F10 (0.53) F10PRSS1F2PRSS2PRSS3

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-1322618-A1 AMINO HETEROCYCLIC COMPOUNDS (FACTOR X A? INHIBITORS 14) MERCK PATENT GmbH (DE) 2003-07-02 EP disclosed
WO-2002024654-A1 AMINO HETEROCYCLIC COMPOUNDS (FACTOR XA INHIBITORS 14) MERCK PATENT GMBH (DE) 2002-03-28 WO disclosed