SCHEMBL7121805

SCHEMBL7121805

CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2cc(Cl)c(C(F)(F)F)cc21

nearest known ligand 0.45

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 1/20 0.45
TRPV4 Q9HBA0 1/20 0.35
MCHR1 Q99705 1/20 0.33
PTGES O14684 2/20 0.32
RAF1 P04049 1/20 0.32
BRAF P15056 1/20 0.32
KDM4E B2RXH2 1/20 0.30

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
SCHEMBL7734423 0.88 HDAC6 (0.47) HDAC6TRPV4
SCHEMBL7742267 0.86 HDAC6 (0.47) HDAC6TRPV4
SCHEMBL7115119 0.86 HDAC6 (0.46) HDAC6TRPV4
SCHEMBL7117894 0.85 HDAC6 (0.48) HDAC6TRPV4
SCHEMBL7740698 0.84 HDAC6 (0.41) HDAC6MCHR1
SCHEMBL7740700 0.82 HDAC6 (0.45) HDAC6TRPV4
SCHEMBL7119690 0.82 HDAC6 (0.60) HDAC6TRPV4PTGES
SCHEMBL7117899 0.81 HDAC6 (0.41) HDAC6TRPV4
SCHEMBL7734297 0.81 HDAC6 (0.40) HDAC6TRPV4
SCHEMBL7121226 0.80 HDAC6 (0.38) HDAC6TRPV4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0970100-B1 BENZIMIDAZOLE DERIVATIVES GLAXO GROUP LTD (GB) 2003-11-12 EP disclosed
US-6413938-B1 HERPES VIRUS THE REGENTS OF THE UNIVERSITY OF MICHIGAN 2002-07-02 US disclosed
EP-0970100-A1 BENZIMIDAZOLE DERIVATIVES GLAXO GROUP LIMITED (GB) 2000-01-12 EP disclosed
WO-1998035977-A1 BENZIMIDAZOLE DERIVATIVES GLAXO GROUP LIMITED (GB) 1998-08-20 WO disclosed