Sugi Predict

Sugi Predict / Compounds / SCHEMBL28067331

SCHEMBL28067331

SCHEMBL28067331

OCC(CCl)c1ccc(F)cc1F

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CES2 O00748 4/20 0.41
▸ CES1 P23141 4/20 0.41
▸ SLC6A2 P23975 2/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ SLC6A4 P31645 1/20 0.38
▸ SLC6A3 Q01959 1/20 0.38
▸ IDO1 P14902 3/20 0.36
▸ TDO2 P48775 1/20 0.36
▸ PSEN1 P49768 3/20 0.35
▸ PSEN2 P49810 3/20 0.35
▸ APH1B Q8WW43 3/20 0.35
▸ NCSTN Q92542 3/20 0.35
▸ APH1A Q96BI3 3/20 0.35
▸ PSENEN Q9NZ42 3/20 0.35
▸ CA3 P07451 1/20 0.33
▸ CA6 P23280 1/20 0.33
▸ CA5A P35218 1/20 0.33
▸ CA9 Q16790 1/20 0.33
▸ CA14 Q9ULX7 1/20 0.33

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
SCHEMBL8411824 0.88 CES2 (0.46) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL28070466 0.88 CES2 (0.42) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL28087367 0.79 CES2 (0.35) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL14539581 0.77 CES2 (0.47) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL28155953 0.77 CES2 (0.47) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL10306200 0.77 CES2 (0.47) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL12303658 0.75 CES2 (0.49) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL4876509 0.73 CES2 (0.43) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL8513268 0.73 CES2 (0.43) CES2CES1SLC6A2CYP3A4CYP2D6
SCHEMBL12332374 0.73 TRPA1 (0.44) CES2CES1SLC6A2CYP3A4CYP2D6

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 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-105777539-A Synthesis method of 2-[2-(2,4-diflurophenyl)propenyl]-1,3-diethyl malonate 浙江大学宁波理工学院 2016-07-20 — — CN claimed
CN-105777486-A Synthesis method of 2-[2-(2,4-diflurophenyl)-2-propen-1-yl)-1,3-propanediol 浙江大学宁波理工学院 2016-07-20 — — CN claimed
CN-105777482-A Synthesis method of 1-(1-chloromethylvinyl)-2,4-difluorobenzene 浙江大学宁波理工学院 2016-07-20 — — CN claimed
CN-105755060-A Synthesis method for 2-methylpropionate-[(2S)-4-(2,4-difluorophenyl)-2-hydroxymethyl-4-pentene-1-yl]ester 浙江大学宁波理工学院 2016-07-13 — — CN claimed
CN-105777539-A Synthesis method of 2-[2-(2,4-diflurophenyl)propenyl]-1,3-diethyl malonate 浙江大学宁波理工学院 2016-07-20 — — CN disclosed
CN-105777486-A Synthesis method of 2-[2-(2,4-diflurophenyl)-2-propen-1-yl)-1,3-propanediol 浙江大学宁波理工学院 2016-07-20 — — CN disclosed
CN-105777482-A Synthesis method of 1-(1-chloromethylvinyl)-2,4-difluorobenzene 浙江大学宁波理工学院 2016-07-20 — — CN disclosed
CN-105753693-A synthetic method for 2-methyl propioric-[(2S)-4-(2,4-diflurophenyl)-2-hydroxymethyl-4-pentene-1-yl] ester 宁波新凯生物科技有限公司 2016-07-13 — — CN disclosed
CN-105755060-A Synthesis method for 2-methylpropionate-[(2S)-4-(2,4-difluorophenyl)-2-hydroxymethyl-4-pentene-1-yl]ester 浙江大学宁波理工学院 2016-07-13 — — CN disclosed
CN-105646137-A Method for synthesizing 1-(1-chloromethylvinyl)-2,4-difluorobenzene 宁波新凯生物科技有限公司 2016-06-08 — — CN disclosed
CN-105622412-A Method for synthesizing diethyl 2-[2-(2,4-difluorophenyl)allyl]-1,3-malonate NINGBO XINKAI BIOTECHNOLOGY CO LTD 2016-06-01 — — CN disclosed
CN-105622413-A Synthesis method of diethyl 2-[2-(2,4-difluorophenyl)allyl]-1,3-malonate NINGBO XINKAI BIOTECHNOLOGY CO LTD 2016-06-01 — — CN disclosed