SCHEMBL17778435

SCHEMBL17778435

O=C(Nc1ccnc(OCC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2

nearest known ligand 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDM4E B2RXH2 2/20 0.33
▸ CPT2 P23786 2/20 0.33
▸ CPT1A P50416 2/20 0.33
▸ RPS6KB1 P23443 2/20 0.33
▸ FFAR4 Q5NUL3 1/20 0.33
▸ CPT1B Q92523 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ HPGD P15428 1/20 0.33
▸ CYP2C19 P33261 1/20 0.33
▸ KIF18A Q8NI77 1/20 0.32
▸ MEN1 O00255 1/20 0.32
▸ USP2 O75604 1/20 0.32
▸ LMNA P02545 1/20 0.32
▸ TSHR P16473 1/20 0.32
▸ HTT P42858 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ HSD17B10 Q99714 1/20 0.32
▸ L3MBTL1 Q9Y468 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
SCHEMBL17769445 0.94 KDM4E (0.33) KDM4ECPT2CPT1ARPS6KB1FFAR4
SCHEMBL20550617 0.94 KDM4E (0.33) KDM4ECPT2CPT1ARPS6KB1FFAR4
SCHEMBL20550583 0.94 KDM4E (0.33) KDM4ECPT2CPT1ARPS6KB1FFAR4
SCHEMBL17778373 0.90 KDM4E (0.34) KDM4ECPT2CPT1ACPT1BALDH1A1
SCHEMBL17769783 0.90 KDM4E (0.34) KDM4ECPT2CPT1ACPT1BALDH1A1
SCHEMBL17769784 0.90 KDM4E (0.34) KDM4ECPT2CPT1ACPT1BALDH1A1
SCHEMBL20550367 0.90 KDM4E (0.34) KDM4ECPT2CPT1ACPT1BALDH1A1
SCHEMBL17778472 0.90 KDM4E (0.34) KDM4ECPT2CPT1ACPT1BALDH1A1
SCHEMBL17778389 0.90 CA2 (0.36) KDM4ERPS6KB1ALDH1A1KIF18AMEN1
SCHEMBL20550417 0.86 CPT2 (0.36) KDM4ECPT2CPT1ARPS6KB1FFAR4

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
WO-2016079712-A1 SUBSTITUTED BRIDGED UREA ANALOGS AS SIRTUIN MODULATORS GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2016-05-26 — — WO disclosed
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