SCHEMBL1601417

SCHEMBL1601417

CCN(C(=O)OC(C)(C)C)c1cccc(S(=O)(=O)Cl)c1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
F2 P00734 4/20 0.43
HDAC8 Q9BY41 3/20 0.36
KAT8 Q9H7Z6 1/20 0.36
ALDH1A1 P00352 2/20 0.36
GLA P06280 1/20 0.36
TSHR P16473 1/20 0.36
ITGB1 P05556 1/20 0.35
ITGA4 P13612 1/20 0.35
HDAC6 Q9UBN7 2/20 0.35
HDAC1 Q13547 1/20 0.35
STAT5B P51692 1/20 0.35
TGFBR1 P36897 1/20 0.34
RORC P51449 1/20 0.34
HDAC3 O15379 1/20 0.34
HDAC11 Q96DB2 1/20 0.34
ALOX5 P09917 1/20 0.33

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
SCHEMBL29616698 0.83 BRD4 (0.47) F2KAT8ALDH1A1ALOX5
SCHEMBL1603124 0.83 BRD4 (0.47) F2KAT8ALDH1A1ALOX5
SCHEMBL4461274 0.80 ALDH1A1 (0.50) F2HDAC8ALDH1A1GLATSHR
SCHEMBL12707645 0.79 HDAC8 (0.56) F2HDAC8ALDH1A1GLATSHR
SCHEMBL1600710 0.79 HDAC8 (0.41) F2HDAC8ALDH1A1GLATSHR
SCHEMBL18401327 0.79 ALDH1A1 (0.39) F2HDAC8ALDH1A1GLATSHR
SCHEMBL4497170 0.77 MTNR1B (0.39) F2HDAC8ALDH1A1GLATSHR
SCHEMBL6112354 0.77 ALDH1A1 (0.41) F2HDAC8ALDH1A1GLATSHR
SCHEMBL572741 0.77 ALDH1A1 (0.59) F2ALDH1A1GLATSHR
SCHEMBL4477043 0.76 NR1H4 (0.41) F2HDAC8ALDH1A1GLATSHR

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 17 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-7919523-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. (US) 2011-04-05 US disclosed
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-20090042973-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2009-02-12 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-7442718-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-10-28 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
EP-1159278-B1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMA (US) 2005-11-30 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
EP-1159278-A2 INHIBITORS OF ASPARTYL PROTEASE Vertex Pharmaceuticals Incorporated (US) 2001-12-05 EP disclosed
US-6319946-B1 BENZODIOXOLYLSULFONAMIDES; INHIBITING HIV-1 AND HIV-2 PROTEASE ACTIVITY VERTEX PHARMACEUTICALS INCORPORATED 2001-11-20 US disclosed
WO-2000047551-A2 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2000-08-17 WO 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 F2 2640/4885HDAC8 1239/4885KAT8 2401/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 F2 2640/4885HDAC8 1239/4885KAT8 2401/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 F2 2640/4885HDAC8 1239/4885KAT8 2401/4885

“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.