SCHEMBL13400239

SCHEMBL13400239

O=C(NCCC(O)c1cccc(SCC2CCCCC2)c1)C(F)(F)F

nearest known ligand 0.42

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 2/20 0.38
OPRK1 P41145 2/20 0.37
OPRD1 P41143 1/20 0.37
CTSK P43235 4/20 0.35
AR P10275 1/20 0.35
TRPV1 Q8NER1 1/20 0.35
MTNR1A P48039 2/20 0.34
MTNR1B P49286 2/20 0.34
MLYCD O95822 1/20 0.34
BCHE P06276 2/20 0.34
CTSL P07711 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
SCHEMBL13400259 1.00 HDAC6 (0.38) HDAC6OPRK1OPRD1CTSKAR
SCHEMBL1710752 0.87 BCHE (0.38) CTSKBCHE
SCHEMBL1725728 0.83 EPHX1 (0.39) OPRK1OPRD1CTSKBCHE
SCHEMBL1710407 0.82 EPHX1 (0.38) OPRK1OPRD1CTSKBCHE
SCHEMBL1710635 0.82 HTR2A (0.37) OPRK1OPRD1CTSKARBCHE
SCHEMBL3387273 0.81 MTNR1A (0.32) MTNR1AMTNR1B
SCHEMBL1710557 0.80 AR (0.34) AR
SCHEMBL1710639 0.80 AR (0.34) AR
SCHEMBL1725082 0.80 MTNR1A (0.33) MTNR1AMTNR1B
SCHEMBL2207058 0.80 SIRT2 (0.42)

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-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 HDAC6 250/4885OPRK1 2942/4885OPRD1 2036/4885

“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.