SCHEMBL3309948

SCHEMBL3309948

COc1nc(OC2CC3C(=O)NC(C(=O)O)CCC=CCCCCN(C)C(=O)C3C2)cc(-c2ccccc2)n1

nearest known ligand 0.45

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.45
▸ FFAR2 O15552 1/20 0.36
▸ CTSS P25774 1/20 0.35
▸ SLC6A2 P23975 2/20 0.33
▸ SLC6A4 P31645 2/20 0.33
▸ KCNH2 Q12809 2/20 0.33
▸ MEN1 O00255 1/20 0.32
▸ MAPT P10636 1/20 0.32
▸ TSHR P16473 1/20 0.32
▸ KMT2A Q03164 1/20 0.32
▸ ATM Q13315 1/20 0.32
▸ POLB P06746 1/20 0.30
▸ RAB9A P51151 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
SCHEMBL3315190 0.94 CTSB (0.45) CTSBFFAR2CTSSMEN1MAPT
SCHEMBL3309641 0.94 CTSB (0.45) CTSBFFAR2CTSSMEN1MAPT
SCHEMBL16628839 0.92 CTSB (0.44) CTSBCTSSSLC6A2SLC6A4KCNH2
SCHEMBL3309557 0.92 CTSB (0.43) CTSBFFAR2CTSSMEN1MAPT
SCHEMBL3308309 0.90 CTSB (0.38) CTSBCTSS
SCHEMBL3310240 0.88 CTSB (0.42) CTSBFFAR2CTSSKCNH2
SCHEMBL3311656 0.87 CTSB (0.36) CTSBCTSS
SCHEMBL3309377 0.85 CTSB (0.41) CTSBCTSSMAPTTSHRPOLB
SCHEMBL3307886 0.83 CTSB (0.42) CTSBMAPTTSHRRAB9A
SCHEMBL3309952 0.81 CTSB (0.59) CTSBFFAR2CTSSMEN1MAPT

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
EP-2118091-B1 PYRIMIDINE SUBSTITUTED MACROCYCLIC HCV INHIBITORS JANSSEN SCIENCES IRELAND UC (IE) 2015-04-15 — — EP 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
EP-2118091-A1 PYRIMIDINE SUBSTITUTED MACROCYCLIC HCV INHIBITORS Tibotec Pharmaceuticals (IE) 2009-11-18 — — EP disclosed
WO-2008095999-A1 PYRIMIDINE SUBSTITUTED MACROCYCLIC HCV INHIBITORS TIBOTEC PHARMACEUTICALS LTD. (IE) 2008-08-14 — — 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-20100113440-A1 PYRIMIDINE SUBSTITUTED MACROCYCLIC HCV INHIBITORS NUDT1, PNP, SLC28A1 CTSB 2141/4885FFAR2 4062/4885CTSS 1936/4885

“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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