Sugi Predict

Sugi Predict / Compounds / SCHEMBL1602201

SCHEMBL1602201

SCHEMBL1602201

COc1ccc(S(=O)(=O)C(N)(CC2(CCC#N)CCCC2)[C@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CCOC2)cc1

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ HTT P42858 1/20 0.33
▸ MMP9 P14780 2/20 0.32
▸ KCNA5 P22460 1/20 0.32
▸ MMP2 P08253 1/20 0.32
▸ BMP1 P13497 1/20 0.31
▸ CHRM5 P08912 1/20 0.31
▸ MMP1 P03956 1/20 0.31
▸ MMP13 P45452 1/20 0.31

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
SCHEMBL1600557 0.99 HTT (0.32) HTTMMP9KCNA5MMP2BMP1
SCHEMBL1602203 0.82 MLNR (0.39) —
SCHEMBL1600558 0.82 MLNR (0.39) —
SCHEMBL1602205 0.82 HTT (0.37) HTTMMP9MMP2BMP1MMP1
SCHEMBL1600561 0.81 HTT (0.36) HTTMMP9MMP2MMP1MMP13
SCHEMBL1601535 0.79 HTT (0.37) HTTMMP9MMP2MMP1MMP13
SCHEMBL1602562 0.79 HTT (0.37) HTTMMP9MMP2MMP1MMP13
SCHEMBL5773743 0.77 MMP1 (0.34) MMP9KCNA5MMP2CHRM5MMP1
SCHEMBL5773054 0.76 MMP1 (0.34) MMP9KCNA5MMP2CHRM5MMP1
SCHEMBL1810550 0.68 KMT2A (0.41) HTTMMP9MMP2

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 1847/4885MMP9 479/4885KCNA5 3634/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 HTT 1847/4885MMP9 479/4885KCNA5 3634/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 HTT 1847/4885MMP9 479/4885KCNA5 3634/4885

“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.