SCHEMBL6563546

SCHEMBL6563546

CCOC(=O)CCc1cc(-c2ccccc2)n(-c2ccc(C#CCNc3ccc(C(=N)N)cc3)cc2C)n1

nearest known ligand 0.38

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
F10 P00742 7/20 0.38
F2 P00734 7/20 0.38
ITGB3 P05106 7/20 0.38
ITGA2B P08514 7/20 0.38
ALOX5 P09917 3/20 0.36
NQO2 P16083 1/20 0.36
PTGS1 P23219 2/20 0.35
ALDH1A1 P00352 2/20 0.35
SLC16A3 O15427 1/20 0.33
SLC16A1 P53985 1/20 0.33
F7 P08709 1/20 0.33
F3 P13726 1/20 0.33
ADORA2A P29274 1/20 0.32
ADORA1 P30542 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
SCHEMBL6563544 0.92 RXRA (0.38) F10F2ITGB3ITGA2BNQO2
SCHEMBL6563913 0.75 CA12 (0.33) F10F2ITGB3ITGA2BF7
SCHEMBL6565507 0.74 ALOX5 (0.46) ALOX5PTGS1ALDH1A1SLC16A3SLC16A1
SCHEMBL7421768 0.74 NQO2 (0.59) F10F2NQO2
SCHEMBL7675036 0.71 F10 (0.42) F10F2ITGB3ITGA2BALDH1A1
SCHEMBL6563059 0.71 NQO2 (0.41) F10F2ITGB3ITGA2BNQO2
SCHEMBL7379560 0.70 KLK1 (0.38) F10F2ITGB3ITGA2BNQO2
Hydrochloric Acid SCHEMBL7380734 0.70 KLK1 (0.37) F10F2ITGB3ITGA2BNQO2
SCHEMBL6561838 0.70 F10 (0.36) F10F2ITGB3ITGA2BNQO2
SCHEMBL6563277 0.70 F2 (0.41) F10F2F7F3

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