SCHEMBL6563366

SCHEMBL6563366

CCOC(=O)CN(C(=O)Nc1ccc(C#CCNc2ccc(C(=N)N)cc2)cc1C)C(C)C

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 2/20 0.39
ITGA2B P08514 2/20 0.39
F7 P08709 5/20 0.36
F3 P13726 4/20 0.36
F10 P00742 9/20 0.35
F2 P00734 9/20 0.35
ALDH1A1 P00352 2/20 0.33
GAA P10253 2/20 0.33
MAPT P10636 2/20 0.33
PLG P00747 1/20 0.33
HSP90AA1 P07900 1/20 0.33
HSP90AB1 P08238 1/20 0.33
PRSS1 P07477 4/20 0.33
PLAU P00749 2/20 0.33
PLAT P00750 1/20 0.33
PRSS2 P07478 1/20 0.33
PRSS3 P35030 1/20 0.33
KLK1 P06870 1/20 0.32
MRGPRX1 Q96LB2 1/20 0.32
HPN P05981 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
SCHEMBL6565929 0.90 F7 (0.39) ITGB3ITGA2BF7F3F10
SCHEMBL7670894 0.88 ITGB3 (0.39) ITGB3ITGA2BF7F3F10
SCHEMBL6563523 0.86 ITGB3 (0.37) ITGB3ITGA2BF7F3F10
SCHEMBL6561894 0.85 ITGB3 (0.40) ITGB3ITGA2BF7F3F10
SCHEMBL6565399 0.85 ITGB3 (0.37) ITGB3ITGA2BF7F3F10
SCHEMBL6563559 0.84 ITGB3 (0.36) ITGB3ITGA2BF7F3F10
SCHEMBL6565445 0.82 ITGB3 (0.36) ITGB3ITGA2BF7F3F10
SCHEMBL6563089 0.81 PLAU (0.33) ITGB3ITGA2BF7F10F2
SCHEMBL6564514 0.81 NQO2 (0.40) ITGB3ITGA2BF7F3F10
SCHEMBL6565368 0.80 ITGB3 (0.37) ITGB3ITGA2BF7F10F2

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-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed