SCHEMBL7337396

SCHEMBL7337396

N=C(N)Nc1cccc(C(=O)NCC(=O)Nc2c(CCC(=O)O)cccc2OCC(=O)O)c1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.41
MAPT P10636 2/20 0.41
ITGB3 P05106 6/20 0.40
ITGA2B P08514 6/20 0.40
HTT P42858 2/20 0.40
PKM P14618 1/20 0.40
ITGAV P06756 4/20 0.40
ITGB1 P05556 3/20 0.40
ITGA4 P13612 1/20 0.40
DAPK1 P53355 1/20 0.40
PIM3 Q86V86 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.39
ITGB5 P18084 2/20 0.39
SMN1; SMN2 Q16637 4/20 0.38
NPC1 O15118 1/20 0.38
MITF O75030 1/20 0.38
NFKB1 P19838 1/20 0.38
RAB9A P51151 1/20 0.38
NFKB2 Q00653 1/20 0.38
RELA Q04206 1/20 0.38

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
SCHEMBL7339650 0.88 HTT (0.39) MAPK1MAPTITGB3ITGA2BHTT
SCHEMBL7340337 0.86 ITGB3 (0.41) MAPK1MAPTITGB3ITGA2BHTT
SCHEMBL7344043 0.84 ITGB3 (0.47) MAPTITGB3ITGA2BHTTPKM
SCHEMBL7343660 0.84 ITGB3 (0.40) MAPTITGB3ITGA2BHTTITGAV
SCHEMBL7340669 0.83 F10 (0.43) MAPTITGB3ITGA2BHTTITGAV
SCHEMBL7339620 0.83 ITGB3 (0.41) MAPTITGB3ITGA2BHTTITGAV
SCHEMBL7341988 0.82 L3MBTL1 (0.45) MAPTITGB3ITGA2BHTTITGAV
SCHEMBL7349763 0.81 ITGB3 (0.48) MAPTITGB3ITGA2BITGAVITGB1
SCHEMBL7348081 0.81 ITGB3 (0.43) MAPTITGB3ITGA2BHTTITGAV
SCHEMBL4336179 0.81 SMN1; SMN2 (0.41) MAPTITGB3ITGA2BHTTITGAV

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-0850221-A1 META-GUANIDINE, UREA, THIOUREA OR AZACYCLIC AMINO BENZOIC ACID DERIVATIVES AS INTEGRIN ANTAGONISTS G.D. SEARLE & CO. (US) 1998-07-01 EP claimed
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 claimed