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SCHEMBL1601856

SCHEMBL1601856

COc1ccc(S(=O)(=O)NC(CC(C)(C)CCCC#N)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)cc1

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ MLNR O43193 1/20 0.47
▸ ABCB11 O95342 1/20 0.47
▸ LMNA P02545 1/20 0.47
▸ CTSD P07339 1/20 0.47
▸ CYP3A4 P08684 1/20 0.47
▸ CYP3A5 P20815 1/20 0.47
▸ CNR1 P21554 1/20 0.47
▸ TBXAS1 P24557 1/20 0.47
▸ ADRA1A P35348 1/20 0.47
▸ MMP2 P08253 1/20 0.40
▸ MMP9 P14780 1/20 0.40

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
SCHEMBL1601899 0.97 MLNR (0.47) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL1600639 0.90 MLNR (0.46) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL4159711 0.90 MLNR (0.49) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL1601507 0.85 MMP2 (0.47) MMP2MMP9
SCHEMBL1602259 0.83 ABCB1 (0.50) —
SCHEMBL1602128 0.83 ABCB1 (0.50) —
SCHEMBL1601854 0.83 MLNR (0.63) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL1601851 0.83 MLNR (0.63) MLNRABCB11LMNACTSDCYP3A4
SCHEMBL1602742 0.81 MMP2 (0.47) CYP3A4MMP2MMP9
Phosphoric Acid SCHEMBL1600697 0.81 ABCB1 (0.48) —

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7919523-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. (US) 2011-04-05 — — US disclosed
US-20090042973-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2009-02-12 — — US disclosed
US-7442718-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-10-28 — — US disclosed
EP-1637518-A2 Inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2006-03-22 — — EP disclosed
US-20040127488-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2004-07-01 — — US disclosed
US-6617350-B2 Sulfonamides which are aspartyl protease inhibitors; well suited for inhibiting HIV-1 and HIV-2 protease activity VERTEX PHARMACEUTICALS INCORPORATED 2003-09-09 — — US disclosed
US-20020198388-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2002-12-26 — — US disclosed
US-6319946-B1 BENZODIOXOLYLSULFONAMIDES; INHIBITING HIV-1 AND HIV-2 PROTEASE ACTIVITY VERTEX PHARMACEUTICALS INCORPORATED 2001-11-20 — — 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 (3 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-20090042973-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MLNR 4166/4885ABCB11 1940/4885LMNA 4130/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MLNR 4166/4885ABCB11 1940/4885LMNA 4130/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MLNR 4166/4885ABCB11 1940/4885LMNA 4130/4885

“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.