SCHEMBL7740711

SCHEMBL7740711

CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C)O[C@H]1n1c(NC(C)C)nc2ccc(C#N)cc21

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TRPV4 Q9HBA0 1/20 0.44
IDH1 O75874 3/20 0.37
GPR6 P46095 3/20 0.37
CYP11B2 P19099 5/20 0.37
HDAC6 Q9UBN7 1/20 0.36
CYP11B1 P15538 3/20 0.33
MCHR1 Q99705 1/20 0.33
JAK2 O60674 1/20 0.33
JAK3 P52333 1/20 0.33
IDO1 P14902 1/20 0.32
ALB P02768 1/20 0.32
ALK Q9UM73 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
SCHEMBL7734315 0.94 TRPV4 (0.38) TRPV4IDH1GPR6HDAC6
SCHEMBL7740698 0.82 HDAC6 (0.41) IDH1CYP11B2HDAC6CYP11B1MCHR1
SCHEMBL7733484 0.82 HDAC6 (0.49) TRPV4IDH1GPR6CYP11B2HDAC6
SCHEMBL7120051 0.79 TRPV4 (0.38) TRPV4HDAC6
SCHEMBL7742267 0.79 HDAC6 (0.47) TRPV4HDAC6
SCHEMBL7734423 0.79 HDAC6 (0.47) TRPV4IDH1HDAC6
SCHEMBL7115119 0.78 HDAC6 (0.46) TRPV4HDAC6
SCHEMBL7117894 0.78 HDAC6 (0.48) TRPV4HDAC6
SCHEMBL7121805 0.77 HDAC6 (0.45) TRPV4HDAC6MCHR1
SCHEMBL7740700 0.77 HDAC6 (0.45) TRPV4HDAC6

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
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