SCHEMBL13201866

SCHEMBL13201866

CC(C)(C)C(NC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C

nearest known ligand 0.40

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ GLS O94925 1/20 0.40
▸ DPP4 P27487 13/20 0.40
▸ DPP7 Q9UHL4 5/20 0.37
▸ EPHX1 P07099 2/20 0.37
▸ CA12 O43570 2/20 0.37
▸ CA1 P00915 2/20 0.37
▸ CA2 P00918 2/20 0.37
▸ MMP2 P08253 2/20 0.37
▸ CA9 Q16790 2/20 0.37
▸ KCNH2 Q12809 1/20 0.36
▸ DPP8 Q6V1X1 2/20 0.36
▸ DPP9 Q86TI2 2/20 0.36
▸ FAP Q12884 1/20 0.36

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
SCHEMBL15087472 0.85 DPP4 (0.41) GLSDPP4DPP7EPHX1CA12
SCHEMBL31074241 0.82 DPP4 (0.41) GLSDPP4DPP7CA2MMP2
SCHEMBL14780646 0.81 GLS (0.40) GLSDPP4DPP7EPHX1
SCHEMBL13275296 0.81 GLS (0.40) GLSDPP4DPP7EPHX1
SCHEMBL418389 0.80 MMP1 (0.38) GLSDPP4CA12CA1CA2
Hydrochloric Acid SCHEMBL15618895 0.79 MMP1 (0.38) GLSDPP4CA12CA1CA2
Hydrochloric Acid SCHEMBL15618898 0.79 MMP1 (0.38) GLSDPP4CA12CA1CA2
Hydrochloric Acid SCHEMBL15619093 0.79 MMP1 (0.38) GLSDPP4CA12CA1CA2
SCHEMBL29886476 0.77 ALDH1A1 (0.55) GLSDPP4DPP7CA12CA1
SCHEMBL1174761 0.76 DPP4 (0.46) GLSDPP4DPP7EPHX1MMP2

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 12 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
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
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-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
US-20100174077-A1 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-08 — — US disclosed
US-20100063252-A1 PROCESSES AND INTERMEDIATES VERTEX PHARMACEUTICALS INCORPORATED 2010-03-11 — — US 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
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

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 GLS 2355/4885DPP4 69/4885DPP7 133/4885
US-20130172276-A1 PROCESSES AND INTERMEDIATES TFPI, SPINT2, SERPINB1 GLS 2355/4885DPP4 69/4885DPP7 133/4885
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 GLS 1287/4885DPP4 52/4885DPP7 28/4885
US-20100174077-A1 Processes and intermediates TFPI, SPINT2, SERPINB1 GLS 2355/4885DPP4 69/4885DPP7 133/4885
US-20140107318-A1 PROCESSES AND INTERMEDIATES TFPI, SPINT2, SERPINB1 GLS 2355/4885DPP4 69/4885DPP7 133/4885

“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.

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