SCHEMBL9561306

SCHEMBL9561306

CCOc1ccc(C(COC(C#N)c2cccc(Oc3ccccc3)c2)C(F)(F)F)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 2/20 0.44
ALDH1A1 P00352 2/20 0.40
TDP1 Q9NUW8 1/20 0.40
CETP P11597 1/20 0.40
FFAR1 O14842 1/20 0.39
ACACB O00763 1/20 0.36
ACACA Q13085 1/20 0.36
AR P10275 1/20 0.36
CTSL P07711 1/20 0.36
CTSS P25774 1/20 0.36
CTSK P43235 1/20 0.36
FABP1 P07148 1/20 0.35
PTGS1 P23219 1/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
CYP2D6 P10635 1/20 0.35
ALOX5 P09917 1/20 0.34
PPARG P37231 1/20 0.34
PPARD Q03181 1/20 0.34
PPARA Q07869 1/20 0.34

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
SCHEMBL9561311 1.00 LTA4H (0.44) LTA4HALDH1A1TDP1CETPFFAR1
SCHEMBL10713301 1.00 LTA4H (0.44) LTA4HALDH1A1TDP1CETPFFAR1
SCHEMBL9561289 0.85 LTA4H (0.48) LTA4HCETPFFAR1ACACBACACA
SCHEMBL9561286 0.85 LTA4H (0.48) LTA4HCETPFFAR1ACACBACACA
SCHEMBL9561389 0.85 LTA4H (0.48) LTA4HALDH1A1CETPFFAR1ACACB
SCHEMBL9561393 0.85 LTA4H (0.48) LTA4HALDH1A1CETPFFAR1ACACB
SCHEMBL9561453 0.84 LTA4H (0.47) LTA4HCETPFFAR1ACACBACACA
SCHEMBL9561461 0.84 LTA4H (0.47) LTA4HCETPFFAR1ACACBACACA
SCHEMBL9804514 0.82 LTA4H (0.45) LTA4HALDH1A1TDP1CETPFFAR1
SCHEMBL9804659 0.77 LTA4H (0.49) LTA4HALDH1A1CETPFFAR1ACACB

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-5225607-A Multistage etherification or dehydrohalogenation and reductive dechlorination IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1993-07-06 US disclosed
EP-0276558-B1 INSECTICIDAL ETHERS IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1992-07-08 EP disclosed
EP-0276558-A2 Insecticidal ethers IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1988-08-03 EP disclosed