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SCHEMBL1601535

SCHEMBL1601535

COc1ccc(S(=O)(=O)C(N)(CC2(CCC#N)CCCC2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)cc1

nearest known ligand 0.37

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.37
▸ MMP1 P03956 7/20 0.37
▸ MMP9 P14780 6/20 0.37
▸ MMP13 P45452 5/20 0.37
▸ ADAM17 P78536 3/20 0.37
▸ MMP2 P08253 3/20 0.36
▸ MMP3 P08254 2/20 0.36
▸ PDE4A P27815 2/20 0.36
▸ PDE4B Q07343 2/20 0.36
▸ PDE4C Q08493 2/20 0.36
▸ PDE4D Q08499 2/20 0.36

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
SCHEMBL1602562 0.99 HTT (0.37) HTTMMP1MMP9MMP13ADAM17
SCHEMBL5772204 0.80 MMP1 (0.38) MMP1MMP9MMP13MMP2MMP3
SCHEMBL1601539 0.80 HTT (0.41) HTTMMP1MMP9MMP13ADAM17
SCHEMBL1602201 0.79 HTT (0.33) HTTMMP1MMP9MMP13MMP2
SCHEMBL1602566 0.79 HTT (0.40) HTTMMP1MMP9MMP13ADAM17
SCHEMBL1600557 0.79 HTT (0.32) HTTMMP1MMP9MMP13MMP2
SCHEMBL1601537 0.79 — —
SCHEMBL1602563 0.78 — —
SCHEMBL6617619 0.73 MMP1 (0.45) MMP1MMP9MMP13MMP2MMP3
SCHEMBL7563179 0.73 HTT (0.43) HTTMMP1MMP9MMP13MMP2

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 HTT 1847/4885MMP1 665/4885MMP9 479/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 HTT 1847/4885MMP1 665/4885MMP9 479/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 HTT 1847/4885MMP1 665/4885MMP9 479/4885

“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.