SCHEMBL542549

SCHEMBL542549

NNC(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CTSS P25774 1/20 0.38
GNPAT O15228 3/20 0.35
MMP2 P08253 2/20 0.32
MMP3 P08254 2/20 0.32
MMP1 P03956 1/20 0.32
ITGB2 P05107 1/20 0.32
ICAM1 P05362 1/20 0.32
ITGAL P20701 1/20 0.32
FOLH1 Q04609 1/20 0.32
SLC1A3 P43003 1/20 0.32
SLC1A2 P43004 1/20 0.32
OPRD1 P41143 1/20 0.32
TGFBR1 P36897 1/20 0.31
CA2 P00918 1/20 0.30

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
SCHEMBL542550 1.00 CTSS (0.38) CTSSGNPATMMP2MMP3MMP1
SCHEMBL22290689 0.82 CTSS (0.39) CTSSMMP2MMP3MMP1FOLH1
SCHEMBL10065865 0.80 CTSS (0.41) CTSSMMP2MMP3MMP1FOLH1
SCHEMBL30410504 0.77 OPRD1 (0.43) CTSSMMP2MMP3MMP1OPRD1
SCHEMBL10925736 0.73 FOLH1 (0.37) CTSSFOLH1
SCHEMBL4626004 0.72 MAPT (0.47)
SCHEMBL43843 0.72 MAPT (0.47)
SCHEMBL158168 0.72 MAPT (0.47)
SCHEMBL8872510 0.72 FOLH1 (0.43) FOLH1
SCHEMBL18623600 0.70 CTSS (0.70) CTSS

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
EP-2413937-A1 NOVEL DICARBOXYLIC ACID LINKED AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF Shire LLC (US) 2012-02-08 EP disclosed
US-20100286186-A1 NOVEL DICARBOXYLIC ACID LINKED AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF SHIRE LLC (US) 2010-11-11 US disclosed
WO-2010112942-A1 NOVEL DICARBOXYLIC ACID LINKED AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF SHIRE LLC (US) 2010-10-07 WO 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-20100286186-A1 NOVEL DICARBOXYLIC ACID LINKED AMINO ACID AND PEPTIDE PRODRUGS OF OPIOIDS AND USES THEREOF VIP, OPRL1, OPRK1 CTSS 2918/4885GNPAT 618/4885MMP2 2652/4885

“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.