SCHEMBL13810065

SCHEMBL13810065

CNCCNC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccnc2)C(=O)O)cc1

nearest known ligand 0.57

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 11/20 0.57
ITGAV P06756 4/20 0.57
ITGA4 P13612 5/20 0.53
ITGB7 P26010 1/20 0.53
ITGA5 P08648 4/20 0.52
KCNQ1 P51787 1/20 0.47
ITGA2 P17301 1/20 0.44
KDM4E B2RXH2 2/20 0.43
ALDH1A1 P00352 1/20 0.43
POLB P06746 1/20 0.43
HPGD P15428 1/20 0.43
KMT2A Q03164 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43
HSD17B10 Q99714 1/20 0.43
TSHR P16473 1/20 0.42
NAMPT P43490 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
SCHEMBL12341856 0.92 ITGB1 (0.55) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL16327372 0.92 ITGB1 (0.60) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL3857050 0.86 ITGB1 (0.60) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL17823300 0.86 ITGB1 (0.61) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL19661357 0.86 ITGB1 (0.61) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL19639220 0.86 ITGB1 (0.61) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL19660968 0.86 ITGB1 (0.61) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL19660966 0.86 ITGB1 (0.61) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL19661289 0.80 ITGB1 (0.52) ITGB1ITGAVITGA4ITGB7ITGA5
SCHEMBL19661288 0.80 ITGB1 (0.52) ITGB1ITGAVITGA4ITGB7ITGA5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2009075806-A1 METHODS AND COMPOSITIONS FOR TREATING LIQUID TUMORS ELAN PHARMACEUTICALS, INC. (US) 2009-06-18 WO disclosed