SCHEMBL288751

SCHEMBL288751

N=C(N)c1cccc(CCCCC(=O)O)c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F10 P00742 4/20 0.56
MAPT P10636 1/20 0.56
RXFP1 Q9HBX9 1/20 0.56
PRSS1 P07477 2/20 0.55
PRSS2 P07478 2/20 0.55
PRSS3 P35030 2/20 0.55
LOXL2 Q9Y4K0 1/20 0.54
ITGB3 P05106 5/20 0.53
ITGA2B P08514 5/20 0.53
F2 P00734 2/20 0.51
HDAC3 O15379 1/20 0.50
MAPK1 P28482 1/20 0.50
ADRA1A P35348 1/20 0.50
HDAC4 P56524 1/20 0.50
SLC6A3 Q01959 1/20 0.50
HDAC1 Q13547 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
HDAC7 Q8WUI4 1/20 0.50
HDAC2 Q92769 1/20 0.50
HDAC10 Q969S8 1/20 0.50

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
SCHEMBL289137 0.95 F10 (0.57) F10MAPTRXFP1PRSS1PRSS2
SCHEMBL7118443 0.89 ITGB3 (0.64) F10PRSS1PRSS2PRSS3LOXL2
SCHEMBL30851123 0.88 MAPT (0.59) MAPTRXFP1HDAC3MAPK1ADRA1A
SCHEMBL29165907 0.88 MAPT (0.59) MAPTRXFP1HDAC3MAPK1ADRA1A
SCHEMBL9403827 0.86 MAPT (0.62) MAPTRXFP1HDAC3MAPK1ADRA1A
SCHEMBL24358735 0.85 PRSS1 (0.67) F10PRSS1PRSS2PRSS3LOXL2
SCHEMBL31295867 0.83 MAPT (0.66) MAPTRXFP1HDAC3MAPK1ADRA1A
SCHEMBL7083227 0.81 F10 (0.66) F10MAPTPRSS1PRSS2PRSS3
SCHEMBL289158 0.81 ITGB3 (0.74) F10MAPTRXFP1PRSS1PRSS2
SCHEMBL9472501 0.80 ITGB3 (0.76) F10ITGB3ITGA2BF2SMN1; SMN2

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-2427476-A1 BETA-HAIRPIN PEPTIDOMIMETICS HAVING CXCR4 ANTAGONIZING ACTIVITY Polyphor Ag (CH) 2012-03-14 EP disclosed
WO-2010127704-A1 BETA-HAIRPIN PEPTIDOMIMETICS HAVING CXCR4 ANTAGONIZING ACTIVITY POLYPHOR AG (CH) 2010-11-11 WO disclosed