SCHEMBL4449815

SCHEMBL4449815

Cc1nc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCN(c4ccccn4)CC3)cc2)C(=O)O)c[nH]1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 13/20 0.48
ITGA4 P13612 11/20 0.48
ITGB7 P26010 8/20 0.48
ITGA5 P08648 2/20 0.44
ALDH1A1 P00352 4/20 0.43
KDM4E B2RXH2 4/20 0.43
HSD17B10 Q99714 4/20 0.43
LMNA P02545 1/20 0.43
MAPT P10636 1/20 0.43
NPSR1 Q6W5P4 2/20 0.41
ITGA2 P17301 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
MEN1 O00255 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
KMT2A Q03164 1/20 0.39
ITGAV P06756 1/20 0.39
HPGD P15428 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39

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
SCHEMBL3850851 0.92 ALDH1A1 (0.43) ITGB1ITGA4ITGB7ALDH1A1KDM4E
SCHEMBL4458134 0.92 ITGB1 (0.42) ITGB1ITGA4ITGB7ITGA5ALDH1A1
SCHEMBL3851987 0.88 ITGA4 (0.56) ITGB1ITGA4ITGB7ITGA5ALDH1A1
SCHEMBL3854086 0.87 ITGB1 (0.46) ITGB1ITGA4ITGB7ITGA5ALDH1A1
SCHEMBL3857969 0.87 ITGB1 (0.46) ITGB1ITGA4ITGB7ITGA5ALDH1A1
SCHEMBL7610114 0.85 ITGB1 (0.48) ITGB1ITGA4ITGB7ITGA5ALDH1A1
SCHEMBL3855617 0.85 ITGB1 (0.51) ITGB1ITGA4ITGB7ITGA5ALDH1A1
SCHEMBL4412675 0.83 KDM4E (0.40) ITGB1ITGA4ITGB7ALDH1A1KDM4E
SCHEMBL4413756 0.82 ITGB1 (0.53) ITGB1ITGA4ITGB7ITGA5ITGA2
SCHEMBL6429310 0.81 ITGB1 (0.51) ITGB1ITGA4ITGB7ITGA5ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1635822-A4 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARM INC (US) 2009-06-24 EP disclosed
EP-1635822-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS Elan Pharmaceuticals, Inc. (US) 2006-03-22 EP disclosed
WO-2005000246-A2 METHODS AND COMPOSITIONS FOR TREATING RHEUMATOID ARTHRITIS ELAN PHARMACEUTICALS, INC. (US) 2005-01-06 WO disclosed