SCHEMBL404438

SCHEMBL404438

O=[C]CCCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CTSB P07858 6/20 0.43
CTSS P25774 6/20 0.43
CTSL P07711 5/20 0.43
L3MBTL1 Q9Y468 1/20 0.40
GRIA1 P42261 1/20 0.39
GRIN1 Q05586 3/20 0.38
GRIN2A Q12879 3/20 0.38
CHRNB2 P17787 2/20 0.38
CHRNB4 P30926 2/20 0.38
CHRNA3 P32297 2/20 0.38
CHRNA4 P43681 2/20 0.38
GRM1 Q13255 1/20 0.38
CTSK P43235 3/20 0.38

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
SCHEMBL403360 0.81 HDAC3 (0.49)
SCHEMBL408841 0.70 L3MBTL1 (0.57) L3MBTL1
SCHEMBL9123165 0.68 HDAC1 (0.66)
SCHEMBL8811886 0.68 HDAC1 (0.66)
SCHEMBL9124741 0.68 HDAC1 (0.66)
SCHEMBL6682073 0.68 HDAC1 (0.66)
SCHEMBL2328024 0.68 CA2 (0.52) CTSBCTSSCTSL
SCHEMBL2328019 0.68 CA2 (0.52) CTSBCTSSCTSL
SCHEMBL13640476 0.68 NPC1 (0.52) CTSBCTSSL3MBTL1CTSK
SCHEMBL2326371 0.67 HPGDS (0.54) CTSBCTSSL3MBTL1CTSK

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
US-20120020881-A1 Triaryl-sulphonium compounds, kit and methods for labeling positron emitting isotopes BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2012-01-26 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-20120020881-A1 Triaryl-sulphonium compounds, kit and methods for labeling positron emitting isotopes KIT, STS, TST CTSB 422/4885CTSS 402/4885CTSL 1300/4885

“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.