SCHEMBL1601728

SCHEMBL1601728

CC(C)(C=O)CCN(Cc1ccccc1)Cc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
HTT P42858 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
HDAC3 O15379 2/20 0.40
HDAC1 Q13547 2/20 0.40
HDAC2 Q92769 2/20 0.40
HDAC8 Q9BY41 2/20 0.40
NCOR2 Q9Y618 2/20 0.40
ALDH1A1 P00352 1/20 0.39
TSHR P16473 1/20 0.39
CNR2 P34972 1/20 0.39
AKT1 P31749 1/20 0.38
RORC P51449 1/20 0.38
RIPK1 Q13546 2/20 0.38
MAOB P27338 1/20 0.38
SIGMAR1 Q99720 1/20 0.38
MCHR1 Q99705 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
SCHEMBL15270963 0.77 MEN1 (0.47) MEN1KMT2AHTTHDAC3HDAC1
SCHEMBL15269721 0.77 MEN1 (0.44) MEN1KMT2AHTTHDAC3HDAC1
SCHEMBL27870822 0.76 MEN1 (0.42) MEN1KMT2AHTTL3MBTL1HDAC3
SCHEMBL22035107 0.75 HDAC1 (0.52) MEN1KMT2AHTTL3MBTL1HDAC3
SCHEMBL340999 0.74 CARM1 (0.46) MEN1KMT2AHTTL3MBTL1ALDH1A1
SCHEMBL15269247 0.74 CALM1 (0.44) MEN1KMT2AL3MBTL1ALDH1A1TSHR
SCHEMBL19971105 0.73 SIGMAR1 (0.45) MEN1KMT2AL3MBTL1HDAC3HDAC1
SCHEMBL12734436 0.72 CNR2 (0.39) HDAC3HDAC1HDAC2HDAC8NCOR2
SCHEMBL4081568 0.72 HTT (0.55) MEN1KMT2AHTTHDAC3HDAC1
SCHEMBL9271444 0.72 HDAC3 (0.45) MEN1KMT2AHTTHDAC3HDAC1

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 MEN1 4418/4885KMT2A 864/4885HTT 1847/4885
US-20040127488-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MEN1 4418/4885KMT2A 864/4885HTT 1847/4885
US-20020198388-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 MEN1 4418/4885KMT2A 864/4885HTT 1847/4885

“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.