SCHEMBL13899697

SCHEMBL13899697

O=C(N[C@@H](Cc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O)c1cc(NCc2cccc3ccccc23)ccc1Cl

nearest known ligand 0.47

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ITGB1 P05556 18/20 0.47
▸ ITGA4 P13612 17/20 0.47
▸ ITGB7 P26010 12/20 0.45
▸ ITGB3 P05106 1/20 0.42
▸ ITGAV P06756 1/20 0.42
▸ ITGA5 P08648 1/20 0.42
▸ ITGB2 P05107 1/20 0.42
▸ ICAM1 P05362 1/20 0.42
▸ ITGAL P20701 1/20 0.42
▸ FNTA P49354 1/20 0.41
▸ FNTB P49356 1/20 0.41

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
SCHEMBL3972843 0.87 FFAR1 (0.39) ITGB1ITGA4
SCHEMBL13899767 0.86 KLKB1 (0.45) ITGB1ITGA4ITGB3ITGAVITGA5
SCHEMBL3978072 0.85 GPR34 (0.45) ITGB1ITGA4ITGB7ITGB2ICAM1
SCHEMBL3976460 0.84 UTS2R (0.39) FNTAFNTB
SCHEMBL3979310 0.80 TACR3 (0.44) ITGB1ITGA4ITGB2ICAM1ITGAL
SCHEMBL3979314 0.80 TACR3 (0.44) ITGB1ITGA4ITGB2ICAM1ITGAL
SCHEMBL3969892 0.79 RAB9A (0.51) —
SCHEMBL3969899 0.79 RAB9A (0.51) —
SCHEMBL5926900 0.78 ITGB1 (0.47) ITGB1ITGA4ITGB7ITGB2ICAM1
SCHEMBL5926295 0.78 ITGA4 (0.44) ITGB1ITGA4ITGB7ITGB2ICAM1

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
US-7501538-B2 Aryl and heteroaryl compounds, compositions and methods of use TRANSTECH PHARMA, INC. (US) 2009-03-10 — — US disclosed
US-7501538-B2 Aryl and heteroaryl compounds, compositions and methods of use TRANSTECH PHARMA, INC. (US) 2009-03-10 — — US disclosed
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