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SCHEMBL1601957

SCHEMBL1601957

COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](NC(=O)O)[C@@H](C)O)cc1CC(C)(C)CCO

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ TP53 P04637 2/20 0.39
▸ TAS2R14 Q9NYV8 3/20 0.39
▸ MMP2 P08253 2/20 0.39
▸ MMP9 P14780 2/20 0.39
▸ MMP8 P22894 2/20 0.39
▸ HTT P42858 1/20 0.39
▸ KMT2A Q03164 1/20 0.38
▸ MMP13 P45452 1/20 0.38
▸ HCRTR1 O43613 1/20 0.38
▸ HCRTR2 O43614 1/20 0.38
▸ ALDH1A1 P00352 2/20 0.37
▸ MAPT P10636 1/20 0.37
▸ SMN1; SMN2 Q16637 1/20 0.37
▸ GAA P10253 1/20 0.37

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
SCHEMBL1602478 0.92 ALDH1A1 (0.38) TP53TAS2R14MMP2MMP9MMP8
SCHEMBL1602738 0.90 BMP1 (0.38) TP53TAS2R14MMP2MMP9MMP8
SCHEMBL1602814 0.90 TP53 (0.39) TP53TAS2R14MMP2MMP9MMP8
SCHEMBL1601501 0.90 BMP1 (0.38) TP53TAS2R14MMP2MMP9MMP8
SCHEMBL1602845 0.89 KMT2A (0.38) TP53TAS2R14MMP2MMP9MMP8
SCHEMBL1601671 0.88 MAPT (0.36) TP53TAS2R14MMP2MMP9MMP8
SCHEMBL1602152 0.87 ALDH1A1 (0.38) TP53TAS2R14HTTKMT2AALDH1A1
SCHEMBL6199940 0.84 PSEN1 (0.38) MMP2MMP9MMP8HTTKMT2A
SCHEMBL1601216 0.83 KMT2A (0.36) TP53TAS2R14MMP2MMP9MMP8
SCHEMBL1602654 0.81 PDE4A (0.40) TP53TAS2R14MMP2MMP9MMP8

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 TP53 1360/4885TAS2R14 2211/4885MMP2 279/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 TP53 1360/4885TAS2R14 2211/4885MMP2 279/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 TP53 1360/4885TAS2R14 2211/4885MMP2 279/4885

“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.