SCHEMBL3389803

SCHEMBL3389803

O=C(NCC#Cc1cccc(SCc2ccccc2)c1)C(F)(F)F

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.41
HAO1 Q9UJM8 1/20 0.36
PTGES O14684 4/20 0.36
MAOB P27338 2/20 0.36
SIRT2 Q8IXJ6 2/20 0.36
MAOA P21397 1/20 0.36
KMT2A Q03164 3/20 0.36
MEN1 O00255 2/20 0.36
KDM4E B2RXH2 1/20 0.36
MCL1 Q07820 1/20 0.35
BCL2A1 Q16548 1/20 0.35
MAPT P10636 1/20 0.35
HTT P42858 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
NPC1 O15118 1/20 0.35
POLB P06746 1/20 0.35
RAB9A P51151 1/20 0.35

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
SCHEMBL1726051 0.81 PPARD (0.35) ALDH1A1HAO1MAOBL3MBTL1
SCHEMBL1722996 0.79 CTSK (0.40) HAO1
SCHEMBL1710379 0.79 GAA (0.35) ALDH1A1HAO1L3MBTL1
SCHEMBL1710414 0.78 CTSK (0.40) HAO1
SCHEMBL2150736 0.75 FFAR1 (0.43) ALDH1A1L3MBTL1
SCHEMBL8826214 0.74 CES1 (0.44) ALDH1A1MAPTPOLB
SCHEMBL613918 0.74 POLB (0.40) ALDH1A1HAO1PTGESKMT2ANPC1
SCHEMBL1710417 0.73 CYP3A4 (0.53) MAOBMAOANPC1POLBRAB9A
SCHEMBL27854228 0.72 DDB1 (0.36) HAO1PTGES
SCHEMBL2151070 0.71 ALDH1A1 (0.48) ALDH1A1KMT2AMEN1MAPTHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102203058-B Sulfur-linked compounds for the treatment of ophthalmic diseases and disorders ACUCELA INC 2014-11-12 CN disclosed
WO-2014017340-A1 PREPREG AND CARBON-FIBER-REINFORCED COMPOSITE MATERIAL 東レ株式会社 (JP) 2014-01-30 WO disclosed
WO-2013099862-A1 EPOXY RESIN COMPOSITION FOR FIBER-REINFORCED COMPOSITE MATERIALS, PREPREG, AND FIBER-REINFORCED COMPOSITE MATERIAL 東レ株式会社 (JP) 2013-07-04 WO disclosed
WO-2012039456-A1 EPOXY RESIN COMPOSITION FOR FIBER-REINFORCED COMPOSITE MATERIAL, PREPREG, AND FIBER-REINFORCED COMPOSITE MATERIAL 東レ株式会社 (JP) 2012-03-29 WO disclosed
WO-2010109929-A1 EPOXY RESIN COMPOSITION FOR FIBER-REINFORCED COMPOSITE MATERIAL, PREPREG, AND FIBER-REINFORCED COMPOSITE MATERIAL 東レ株式会社 (JP) 2010-09-30 WO disclosed
US-20100093865-A1 SULPHUR-LINKED COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA, INC. (US) 2010-04-15 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100093865-A1 SULPHUR-LINKED COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ALDH1A2, MPST, CLN6 ALDH1A1 314/4885HAO1 2660/4885PTGES 212/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.