SCHEMBL5063458

SCHEMBL5063458

CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.CC[n+]1ccccc1F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F.[O-]B([O-])F

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.35
NPC1 O15118 2/20 0.33
RAB9A P51151 2/20 0.33
SMN1; SMN2 Q16637 2/20 0.33
MEN1 O00255 1/20 0.33
ALDH1A1 P00352 1/20 0.33
MAPT P10636 1/20 0.33
STAT3 P40763 1/20 0.33
HTT P42858 1/20 0.33
KMT2A Q03164 1/20 0.33
POLB P06746 1/20 0.32

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
SCHEMBL28579811 0.94 KDM4E (0.36) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL21856613 0.90
Boric Acid SCHEMBL28579815 0.86 KDM4E (0.36) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL1892729 0.84 KDM4E (0.37) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL29475364 0.84 KDM4E (0.37) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL22748788 0.82 KDM4E (0.36) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL29475366 0.82 KDM4E (0.36) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL6677429 0.80 KDM4E (0.33) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL5403801 0.79 HDAC8 (0.41) KDM4ENPC1RAB9ASMN1; SMN2MEN1
SCHEMBL30254059 0.74 KDM4E (0.45) KDM4ESMN1; SMN2ALDH1A1MAPTHTT

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-1896480-A1 CRIPOWELLINS AND SYNTHETIC DERIVATIVES THEREOF USED AS MEDICAMENTS Bayer CropScience Aktiengesellschaft (DE) 2008-03-12 EP disclosed
WO-2006136309-A1 CRIPOWELLINS AND SYNTHETIC DERIVATIVES THEREOF USED AS MEDICAMENTS BAYER CROPSCIENCE AKTIENGESELLSCHAFT (DE) 2006-12-28 WO disclosed