SCHEMBL6844934

SCHEMBL6844934

COc1ccc2c(O[C@H]3CC[C@H]4C(=O)N(C)CCCC/C=C\C5C[C@@]5(C(=O)NS(=O)(=O)C5(C)CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C

nearest known ligand 0.69

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.69
▸ CTSB P07858 1/20 0.52
▸ ADRB3 P13945 1/20 0.43
▸ ADRA2B P18089 1/20 0.43
▸ ADRA2C P18825 1/20 0.43
▸ CYP3A4 P08684 2/20 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
SCHEMBL11929370 0.95 CTSS (0.62) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6844902 0.93 CTSS (0.60) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL11929769 0.92 CTSS (0.82) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL1925451 0.91 CTSS (0.69) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL6844969 0.91 CTSS (0.69) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL29559326 0.90 CTSS (0.59) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL22730085 0.90 CTSS (0.59) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL29551986 0.90 CTSS (0.59) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL3066637 0.90 CTSS (0.59) CTSSCTSBADRB3ADRA2BADRA2C
SCHEMBL13090456 0.89 CTSS (0.58) CTSSCTSBADRB3ADRA2BADRA2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9353100-B2 Macrocyclic serine protease inhibitors, pharmaceutical compositions thereof, and their use for treating HCV infections IDENIX PHARMACEUTICALS LLC (US) 2016-05-31 — — US disclosed
EP-2461811-B1 MACROCYCLIC SERINE PROTEASE INHIBITORS USEFUL AGAINST VIRAL INFECTIONS, PARTICULARLY HCV IDENIX PHARMACEUTICALS LLC (US) 2016-04-20 — — EP disclosed
US-20120207703-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS THEREOF, AND THEIR USE FOR TREATING HCV INFECTIONS IDENIX PHARMACEUTICALS, INC. (US) 2012-08-16 — — US disclosed
US-20110129443-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2011-06-02 — — US disclosed
WO-2011017389-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS USEFUL AGAINST VIRAL INFECTIONS, PARTICULARLY HCV IDENIX PHARMACEUTICALS, INC. (US) 2011-02-10 — — 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 (2 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-20120207703-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS THEREOF, AND THEIR USE FOR TREATING HCV INFECTIONS PRSS1, SERPINB1, SPINT2 CTSS 35/4885CTSB 48/4885ADRB3 4382/4885
US-20110129443-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS SERPINB1, SPINT2, PRSS1 CTSS 45/4885CTSB 39/4885ADRB3 4357/4885

“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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