SCHEMBL6777790

SCHEMBL6777790

N=C(N)Nc1cccc(C(=O)NCC(=O)NC(CC(=O)OC(=O)C(F)(F)F)c2cc(Br)cc(I)c2)c1

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 13/20 0.41
ITGAV P06756 13/20 0.41
ITGB6 P18564 13/20 0.41
ITGB1 P05556 7/20 0.40
ITGA5 P08648 7/20 0.40
ITGB5 P18084 7/20 0.40
ITGB8 P26012 7/20 0.40
ITGA8 P53708 7/20 0.40
F7 P08709 4/20 0.37
F2 P00734 1/20 0.37
HTT P42858 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
GPR139 Q6DWJ6 2/20 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
Trifluoroacetic Acid SCHEMBL6777786 0.89 ITGB3 (0.49) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL3835297 0.88 GPR139 (0.44) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL7345376 0.87 ITGB3 (0.51) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL6779336 0.81 ITGB3 (0.49) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL6777948 0.79 ITGB3 (0.55) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL16918488 0.79 ITGB3 (0.45) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL7344055 0.78 F7 (0.46) F7F2L3MBTL1GPR139
SCHEMBL6773288 0.77 ITGB3 (0.52) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL6780556 0.77 ITGB3 (0.52) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL15456810 0.77 ITGB3 (0.54) ITGB3ITGAVITGB6ITGB1ITGA5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6831199-B1 In order to avoid bleeding side-effects when treating the conditions associated with integrin alpha v beta 3, it is beneficial to have compounds which are selective antagonists for alpha v beta 3 versus alpha IIb beta 3 G. D. SEARLE & CO. 2004-12-14 US disclosed
EP-0850221-B1 META-GUANIDINE, UREA, THIOUREA OR AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS SEARLE & CO (US) 2001-07-18 EP disclosed
US-6028223-A AN INTEGRIN ANTAGONISTS TREATING BONE DISORDER, PERIODONTAL DISEASE, OSTEOPOROSIS, HUMORAL HYPERCALCEMIA OF MALIGNANCY, PAGET'S DISEASE, TUMOR ANGIOGENESIS, DIABETIC RETINOPATHY, ARTHRITIS, SMOOTH MUSCLE CELL MIGRATION AND RESTENOSIS G. D. SEARLE & CO. (US) 2000-02-22 US disclosed
EP-0850221-A1 META-GUANIDINE, UREA, THIOUREA OR AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1998-07-01 EP disclosed
WO-1997008145-A1 META-GUANIDINE, UREA, THIOUREA OR AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1997-03-06 WO disclosed