SCHEMBL3179604

SCHEMBL3179604

COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C(N)=O)CCCC/C=C\[C@@H]5C[C@@]5([C]=O)NC(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C

nearest known ligand 0.47

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 1/20 0.47
▸ ADRB3 P13945 1/20 0.44
▸ ADRA2B P18089 1/20 0.44
▸ ADRA2C P18825 1/20 0.44
▸ CTSB P07858 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
SCHEMBL3069898 0.89 CTSS (0.47) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL3179611 0.86 CTSS (0.55) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL3168527 0.85 CTSS (0.50) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL12356974 0.84 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL14823410 0.84 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL313529 0.84 CTSS (0.56) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL3724991 0.83 CTSS (0.48) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL15205357 0.80 CTSS (0.47) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL10283477 0.80 CTSS (0.59) CTSSADRB3ADRA2BADRA2CCTSB
SCHEMBL12369322 0.80 CTSS (0.59) CTSSADRB3ADRA2BADRA2CCTSB

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-2250174-B1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS INC (US) 2013-08-28 — — EP disclosed
US-20100016578-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2010-01-21 — — US disclosed
US-20090202480-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS IDENIX PHARMACEUTICALS, INC. (US) 2009-08-13 — — 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 (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-20090202480-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS SERPINB1, SPINT2, PRSS1 CTSS 43/4885ADRB3 4433/4885ADRA2B 4379/4885
US-20100016578-A1 MACROCYCLIC SERINE PROTEASE INHIBITORS SERPINB1, SPINT2, PRSS1 CTSS 43/4885ADRB3 4433/4885ADRA2B 4379/4885

“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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