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SCHEMBL1601507

SCHEMBL1601507

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

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ MMP2 P08253 7/20 0.47
▸ MMP9 P14780 4/20 0.47
▸ BMP1 P13497 3/20 0.41
▸ MMP13 P45452 6/20 0.41
▸ MMP1 P03956 6/20 0.41
▸ MMP3 P08254 6/20 0.41
▸ ALDH1A1 P00352 4/20 0.41
▸ POLB P06746 2/20 0.41
▸ KEAP1 Q14145 1/20 0.39
▸ PDE4A P27815 2/20 0.38
▸ PDE4B Q07343 2/20 0.38
▸ PDE4C Q08493 2/20 0.38
▸ PDE4D Q08499 2/20 0.38
▸ MAPT P10636 1/20 0.38
▸ MMP8 P22894 1/20 0.38
▸ HTT P42858 1/20 0.38
▸ USP30 Q70CQ3 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
SCHEMBL1602742 0.96 MMP2 (0.47) MMP2MMP9BMP1MMP13MMP1
SCHEMBL6199527 0.89 MMP2 (0.48) MMP2MMP9BMP1MMP13MMP1
SCHEMBL1601963 0.89 MMP2 (0.48) MMP2MMP9BMP1MMP13MMP1
SCHEMBL1601222 0.88 MMP2 (0.46) MMP2MMP9BMP1MMP13MMP1
SCHEMBL1602659 0.87 MMP2 (0.50) MMP2MMP9BMP1MMP13MMP1
SCHEMBL1602818 0.85 MMP2 (0.44) MMP2MMP9BMP1MMP13MMP1
SCHEMBL1602483 0.85 MMP2 (0.44) MMP2MMP9BMP1MMP13MMP1
SCHEMBL1601856 0.85 MLNR (0.47) MMP2MMP9
SCHEMBL1602254 0.83 MMP2 (0.48) MMP2MMP9BMP1MMP13MMP1
SCHEMBL1602159 0.82 MMP2 (0.42) MMP2MMP9BMP1MMP13MMP1

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 MMP2 279/4885MMP9 479/4885BMP1 4692/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MMP2 279/4885MMP9 479/4885BMP1 4692/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MMP2 279/4885MMP9 479/4885BMP1 4692/4885

“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.