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SCHEMBL1601959

SCHEMBL1601959

CCC(CCC#N)CC(NS(=O)(=O)c1ccc(OC)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)O

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MMP2 P08253 7/20 0.47
▸ MMP9 P14780 4/20 0.47
▸ ALDH1A1 P00352 2/20 0.43
▸ POLB P06746 1/20 0.43
▸ BMP1 P13497 3/20 0.41
▸ MMP13 P45452 5/20 0.41
▸ MMP3 P08254 5/20 0.41
▸ MMP1 P03956 4/20 0.41
▸ KEAP1 Q14145 1/20 0.39
▸ CTSL P07711 2/20 0.39
▸ CTSS P25774 2/20 0.39
▸ CTSK P43235 2/20 0.39
▸ PDE4A P27815 1/20 0.38
▸ PDE4B Q07343 1/20 0.38
▸ PDE4C Q08493 1/20 0.38
▸ PDE4D Q08499 1/20 0.38
▸ MMP8 P22894 1/20 0.38
▸ HTT P42858 1/20 0.38
▸ KCNA5 P22460 1/20 0.37
▸ SMN1; SMN2 Q16637 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
SCHEMBL1602254 0.90 MMP2 (0.48) MMP2MMP9ALDH1A1POLBBMP1
SCHEMBL1602659 0.87 MMP2 (0.50) MMP2MMP9ALDH1A1POLBBMP1
SCHEMBL5103876 0.83 MMP2 (0.42) MMP2MMP9ALDH1A1POLBBMP1
SCHEMBL1601222 0.83 MMP2 (0.46) MMP2MMP9ALDH1A1POLBBMP1
SCHEMBL1602742 0.82 MMP2 (0.47) MMP2MMP9ALDH1A1POLBBMP1
SCHEMBL1601507 0.82 MMP2 (0.47) MMP2MMP9ALDH1A1POLBBMP1
SCHEMBL1601956 0.79 SPPL2A (0.44) —
SCHEMBL5772204 0.79 MMP1 (0.38) MMP2MMP9MMP13MMP3MMP1
SCHEMBL6617625 0.75 MMP2 (0.52) MMP2MMP9ALDH1A1POLBBMP1
SCHEMBL1601963 0.75 MMP2 (0.48) MMP2MMP9ALDH1A1POLBBMP1

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 7 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
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 479/4885ALDH1A1 1604/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MMP2 279/4885MMP9 479/4885ALDH1A1 1604/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MMP2 279/4885MMP9 479/4885ALDH1A1 1604/4885

“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.