SCHEMBL21898596

SCHEMBL21898596

CC(C)c1cc(C#N)c2c(c1)OCCO2

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 1/20 0.34
PTGS2 P35354 1/20 0.34
MCL1 Q07820 1/20 0.32
SCN5A Q14524 1/20 0.32
SCN9A Q15858 1/20 0.32
NPC1 O15118 3/20 0.31
RAB9A P51151 3/20 0.31
KMT2A Q03164 3/20 0.31
KDM4E B2RXH2 2/20 0.31
MEN1 O00255 2/20 0.31
ALDH1A1 P00352 2/20 0.31
GAA P10253 1/20 0.31
PKM P14618 1/20 0.31
HPGD P15428 1/20 0.31
TSHR P16473 1/20 0.31
CASP1 P29466 1/20 0.31
CASP7 P55210 1/20 0.31
SMN1; SMN2 Q16637 1/20 0.31
NPSR1 Q6W5P4 1/20 0.31
HSD17B10 Q99714 1/20 0.31

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
SCHEMBL12060296 0.77 KMT2A (0.33) NPC1RAB9AKMT2AKDM4EMEN1
SCHEMBL13054420 0.75 GABRA1 (0.38) PTGS1PTGS2ALDH1A1SMN1; SMN2NPSR1
SCHEMBL22607369 0.75 PTGS1 (0.38) PTGS1PTGS2KMT2AKDM4EMEN1
SCHEMBL26005534 0.74 PTGS1 (0.37) PTGS1PTGS2SMN1; SMN2MAPT
SCHEMBL12412397 0.74 PTGS1 (0.37) PTGS1PTGS2SMN1; SMN2LMNAMAPT
SCHEMBL13303318 0.74 GABRA1 (0.41) PTGS1PTGS2KDM4EALDH1A1GAA
SCHEMBL21371871 0.73 RAB9A (0.34) SCN5ASCN9ANPC1RAB9AKMT2A
SCHEMBL13085692 0.71 PLK1 (0.50) PTGS1PTGS2NPC1RAB9AKDM4E
SCHEMBL17127617 0.71 PTGS1 (0.38) PTGS1PTGS2KMT2AKDM4EMEN1
SCHEMBL801439 0.70 PTGS1 (0.34) PTGS1PTGS2KMT2AKDM4EMEN1

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
EP-3639824-A1 TRICYCLIC NITROGEN CONTAINING COMPOUNDS FOR TREATING NEISSERIA GONORRHOEA INFECTION GlaxoSmithKline Intellectual Property Development Limited (GB) 2020-04-22 EP disclosed