SCHEMBL2326113

SCHEMBL2326113

CC(C)(C)OC(=O)C1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CTSL P07711 3/20 0.48
ABCG2 Q9UNQ0 1/20 0.46
CTSB P07858 4/20 0.45
ELANE P08246 2/20 0.45
CTSV O60911 1/20 0.45
PLG P00747 1/20 0.45
CMA1 P23946 1/20 0.45
CTSS P25774 1/20 0.45
CTSK P43235 1/20 0.45
CELA1 Q9UNI1 1/20 0.45
CYP3A4 P08684 1/20 0.41
CYP3A5 P20815 1/20 0.41
CYP3A7 P24462 1/20 0.41
CYP3A43 Q9HB55 1/20 0.41
F13A1 P00488 1/20 0.40
TGM2 P21980 1/20 0.40
CASP1 P29466 1/20 0.40
CASP3 P42574 1/20 0.40
CASP2 P42575 1/20 0.40
CASP4 P49662 1/20 0.40

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
SCHEMBL2326116 1.00 CTSL (0.48) CTSLABCG2CTSBELANECTSV
SCHEMBL2326118 1.00 CTSL (0.48) CTSLABCG2CTSBELANECTSV
SCHEMBL463958 0.93 CTSL (0.49) CTSLABCG2CTSBELANECTSV
SCHEMBL5142538 0.92 CTSL (0.49) CTSLABCG2CTSBELANECTSV
SCHEMBL2325854 0.91 CTSL (0.46) CTSLELANECASP1CASP3CASP2
SCHEMBL2325858 0.91 CTSL (0.46) CTSLELANECASP1CASP3CASP2
SCHEMBL2325851 0.91 CTSL (0.46) CTSLELANECASP1CASP3CASP2
SCHEMBL13338627 0.91 CTSL (0.46) CTSLELANECASP1CASP3CASP2
SCHEMBL13274421 0.88 CTSL (0.46) CTSLABCG2CTSBELANECTSV
SCHEMBL16460953 0.86 CTSL (0.43) CTSLCTSKCYP3A4CASP1ACE

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 16 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8871904-B2 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-10-28 US disclosed
US-20140107318-A1 PROCESSES AND INTERMEDIATES VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-04-17 US disclosed
US-8637457-B2 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-28 US disclosed
EP-2194043-B1 Processes VERTEX PHARMA (US) 2013-12-25 EP disclosed
US-20130172276-A1 PROCESSES AND INTERMEDIATES VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-04 US disclosed
US-8399615-B2 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-03-19 US disclosed
EP-2364970-A1 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-09-14 EP disclosed
EP-2357170-A1 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-08-17 EP disclosed
US-7776887-B2 producing (1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide, used as serine protease inhibitors, useful for treatment of hepatitis C virus infections VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-17 US disclosed
US-20100174077-A1 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-08 US disclosed
EP-2194043-A2 Processes and intermediates Vertex Pharmceuticals Incorporated (US) 2010-06-09 EP disclosed
EP-1934179-B1 PROCESSES AND INTERMEDIATES VERTEX PHARMA (US) 2010-04-07 EP disclosed
US-20100063252-A1 PROCESSES AND INTERMEDIATES VERTEX PHARMACEUTICALS INCORPORATED 2010-03-11 US disclosed
EP-1934179-A2 PROCESSES AND INTERMEDIATES Vertex Pharmaceuticals Incorporated (US) 2008-06-25 EP disclosed
US-20070087973-A1 producing (1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide, used as serine protease inhibitors, useful for treatment of hepatitis C virus infections VERTEX PHARMACEUTICALS INCORPORATED 2007-04-19 US disclosed
WO-2007022459-A2 PROCESSES AND INTERMEDIATES VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-02-22 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 (5 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-20100063252-A1 PROCESSES AND INTERMEDIATES TFPI, SPINT2, SERPINB1 CTSL 17/4885ABCG2 2390/4885CTSB 49/4885
US-20130172276-A1 PROCESSES AND INTERMEDIATES TFPI, SPINT2, SERPINB1 CTSL 17/4885ABCG2 2390/4885CTSB 49/4885
US-20070087973-A1 producing (1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide, used as serine protease inhibitors, useful for treatment of hepatitis C virus infections PRSS1, CTRL, TMPRSS2 CTSL 19/4885ABCG2 3090/4885CTSB 43/4885
US-20100174077-A1 Processes and intermediates TFPI, SPINT2, SERPINB1 CTSL 17/4885ABCG2 2390/4885CTSB 49/4885
US-20140107318-A1 PROCESSES AND INTERMEDIATES TFPI, SPINT2, SERPINB1 CTSL 17/4885ABCG2 2390/4885CTSB 49/4885

“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.