SCHEMBL2851976

SCHEMBL2851976

CCCCc1ccc(C#Cc2ccc(CNc3ccc(C(=O)O)c(F)c3)cc2)cc1

nearest known ligand 0.52

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
RARB P10826 4/20 0.52
RARA P10276 2/20 0.52
RARG P13631 1/20 0.52
PLK1 P53350 3/20 0.50
PTPN11 Q06124 1/20 0.48
PTPRO Q16827 1/20 0.48
PPARA Q07869 3/20 0.46
STING1 Q86WV6 1/20 0.45
KDM4C Q9H3R0 1/20 0.42
KDR P35968 1/20 0.40
ALDH1A1 P00352 1/20 0.40
HPGD P15428 1/20 0.40
HIF1A Q16665 1/20 0.40
GAA P10253 1/20 0.40
AKR1C2 P52895 1/20 0.40
AKR1C1 Q04828 1/20 0.40
POLB P06746 1/20 0.40

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
SCHEMBL1814690 0.92 PPARA (0.55) RARBRARARARGPLK1PTPN11
SCHEMBL2853148 0.91 HIF1A (0.43) RARBRARARARGPLK1PTPN11
SCHEMBL5598223 0.89 PLK1 (0.50) RARBRARARARGPLK1PTPN11
SCHEMBL1810486 0.84 PPARA (0.46) PLK1PTPN11PTPROPPARASTING1
SCHEMBL5598090 0.84 PLK1 (0.47) RARBRARARARGPLK1PTPN11
SCHEMBL2858458 0.82 RARB (0.57) RARBRARAPLK1PTPN11ALDH1A1
SCHEMBL5598480 0.81 PLK1 (0.45) RARBRARARARGPLK1PTPN11
SCHEMBL5598384 0.80 PLK1 (0.54) RARBRARARARGPLK1PTPN11
SCHEMBL2853174 0.79 PLK1 (0.51) RARBRARAPLK1PTPN11PTPRO
SCHEMBL5598402 0.77 RARB (0.54) RARBRARARARGPLK1PTPN11

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-1654247-B1 ALKYNYL ARYL CARBOXAMIDES MERCK SERONO SA (CH) 2010-01-20 EP claimed