SCHEMBL11939711

SCHEMBL11939711

Cc1nc2ccccc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3CC(F)(F)CCCCC[C@H](N)C(=O)N2C1

nearest known ligand 0.36

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CTSB P07858 1/20 0.33
▸ CYP3A4 P08684 2/20 0.32
▸ CTSS P25774 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
Hydrochloric Acid SCHEMBL16669024 0.99 CTSB (0.33) CTSBCYP3A4
SCHEMBL11939530 0.93 CYP3A4 (0.33) CTSBCYP3A4
SCHEMBL10008722 0.92 CTSB (0.34) CTSBCYP3A4CTSS
Hydrochloric Acid SCHEMBL10009568 0.92 CYP3A4 (0.32) CTSBCYP3A4
SCHEMBL10010100 0.92 CTSB (0.35) CTSBCYP3A4
SCHEMBL16669270 0.92 CTSB (0.34) CTSBCYP3A4
SCHEMBL10010489 0.92 CTSB (0.34) CTSBCYP3A4
SCHEMBL10009634 0.89 CTSB (0.32) CTSB
SCHEMBL10009290 0.89 CYP3A4 (0.37) CTSBCYP3A4
SCHEMBL10009302 0.89 CTSB (0.34) CTSBCYP3A4

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-20150119319-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBVIE INC. 2015-04-30 — — US disclosed
US-8937041-B2 Macrocyclic hepatitis C serine protease inhibitors ABBVIE, INC. (US) 2015-01-20 — — US disclosed
EP-2658859-A2 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS Enanta Pharmaceuticals, Inc. (US) 2013-11-06 — — EP disclosed
US-20120172291-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ABBVIE INC. 2012-07-05 — — US disclosed
WO-2012092409-A2 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS ENANTA PHARARMACEUTICALS, INC (US) 2012-07-05 — — 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-20150119319-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 CTSB 44/4885CYP3A4 238/4885CTSS 19/4885
US-20120172291-A1 MACROCYCLIC HEPATITIS C SERINE PROTEASE INHIBITORS TMPRSS15, PRSS1, SPINT2 CTSB 44/4885CYP3A4 238/4885CTSS 19/4885

“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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