SCHEMBL6450440

SCHEMBL6450440

N=C(N)c1ccc(NCCc2nc3cc(CC(NCCC(=O)O)C(=O)N4CCCC4)ccc3[nH]2)cc1

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KLK1 P06870 4/20 0.38
KLK5 Q9Y337 4/20 0.38
ITGB3 P05106 2/20 0.38
ITGA2B P08514 2/20 0.38
F2 P00734 4/20 0.37
F9 P00740 1/20 0.37
F10 P00742 5/20 0.37
PLG P00747 5/20 0.37
PLAU P00749 5/20 0.37
ST14 Q9Y5Y6 1/20 0.36
HPGD P15428 1/20 0.35
PRSS1 P07477 1/20 0.34
PRSS2 P07478 1/20 0.34
PRSS3 P35030 1/20 0.34

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
SCHEMBL6450643 0.93 F2 (0.40) KLK1KLK5ITGB3ITGA2BF2
SCHEMBL6462435 0.86 ITGB3 (0.43) KLK1KLK5ITGB3ITGA2BF2
SCHEMBL6455724 0.84 F2 (0.39) KLK1KLK5F2F9F10
SCHEMBL6457229 0.80 F2 (0.41) KLK1KLK5ITGB3ITGA2BF2
SCHEMBL7450241 0.79 F2 (0.57) KLK1KLK5ITGB3ITGA2BF2
SCHEMBL6451890 0.75 F2 (0.60) KLK1KLK5F2F9F10
SCHEMBL7453719 0.71 F2 (0.42) KLK1KLK5ITGB3ITGA2BF2
SCHEMBL6455654 0.70 F2 (0.46) KLK1KLK5ITGB3ITGA2BF2
SCHEMBL7442317 0.70 F2 (0.54) KLK1KLK5ITGB3ITGA2BF2
SCHEMBL7348645 0.69 ITGB3 (0.56) KLK1KLK5ITGB3ITGA2BF2

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-1517687-A1 MEDICAMENT FOR THE TREATMENT OF THE SYSTEMIC INFLAMMATORY RESPONSE SYNDROME BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-03-30 EP disclosed
WO-2004000310-A1 MEDICAMENT FOR THE TREATMENT OF THE SYSTEMIC INFLAMMATORY RESPONSE SYNDROME BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2003-12-31 WO disclosed