SCHEMBL13330910

SCHEMBL13330910

COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)c5cccs5)C[C@H]4/C=C\CCCCN(C)C(=O)[C@@H]3C2)nc(-c2ccccc2)n1

nearest known ligand 0.58

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.58
▸ CTSS P25774 1/20 0.50
▸ PTGS2 P35354 1/20 0.31
▸ ADRB3 P13945 1/20 0.30
▸ ADRA2B P18089 1/20 0.30
▸ ADRA2C P18825 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
SCHEMBL8168343 0.92 CTSB (0.61) CTSBCTSS
SCHEMBL3311262 0.92 CTSB (0.61) CTSBCTSS
SCHEMBL3311249 0.92 CTSB (0.61) CTSBCTSS
SCHEMBL8178126 0.89 CTSB (0.72) CTSBCTSSADRB3ADRA2BADRA2C
SCHEMBL13330903 0.89 CTSB (0.60) CTSBCTSS
SCHEMBL3312448 0.87 CTSB (0.56) CTSBCTSSADRB3ADRA2BADRA2C
SCHEMBL3310246 0.87 CTSB (0.56) CTSBCTSSADRB3ADRA2BADRA2C
SCHEMBL13330899 0.87 CTSB (0.56) CTSBCTSSADRB3ADRA2BADRA2C
SCHEMBL3310420 0.86 CTSB (0.55) CTSBCTSSADRB3ADRA2BADRA2C
SCHEMBL13330938 0.84 CTSB (0.74) CTSBCTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8937080-B2 Pyrimidine substituted macrocyclic HCV inhibitors MEDIVIR AB (SE) 2015-01-20 — — US disclosed
US-8937080-B2 Pyrimidine substituted macrocyclic HCV inhibitors MEDIVIR AB (SE) 2015-01-20 — — US disclosed
US-20100113440-A1 PYRIMIDINE SUBSTITUTED MACROCYCLIC HCV INHIBITORS TIBOTEC PHARMACEUTICALS, LTD. (IE) 2010-05-06 — — US disclosed
US-20100113440-A1 PYRIMIDINE SUBSTITUTED MACROCYCLIC HCV INHIBITORS TIBOTEC PHARMACEUTICALS, LTD. (IE) 2010-05-06 — — 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-20100113440-A1 PYRIMIDINE SUBSTITUTED MACROCYCLIC HCV INHIBITORS NUDT1, PNP, SLC28A1 CTSB 2141/4885CTSS 1936/4885PTGS2 3091/4885

“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.

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