Sugi Predict

Sugi Predict / Compounds / SCHEMBL418524

SCHEMBL418524

SCHEMBL418524

CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)NC1CC1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.52
▸ GAA P10253 1/20 0.52
▸ TSHR P16473 4/20 0.50
▸ CTSK P43235 5/20 0.48
▸ CYP3A4 P08684 4/20 0.47
▸ CTSL P07711 2/20 0.47
▸ LMNA P02545 1/20 0.47
▸ SMN1; SMN2 Q16637 1/20 0.47
▸ CTSS P25774 1/20 0.47
▸ CTSB P07858 1/20 0.46
▸ DPP4 P27487 2/20 0.45
▸ DPP7 Q9UHL4 2/20 0.45
▸ MAPT P10636 1/20 0.45
▸ CYP2C9 P11712 2/20 0.45
▸ CYP2C19 P33261 2/20 0.45
▸ CYP1A2 P05177 2/20 0.45
▸ POLB P06746 1/20 0.45
▸ CYP2D6 P10635 1/20 0.45
▸ EPHX1 P07099 1/20 0.45
▸ TP53 P04637 1/20 0.44

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
SCHEMBL6059038 1.00 ALDH1A1 (0.52) ALDH1A1GAATSHRCTSKCYP3A4
SCHEMBL13412730 1.00 ALDH1A1 (0.52) ALDH1A1GAATSHRCTSKCYP3A4
SCHEMBL8242554 0.91 CTSK (0.49) ALDH1A1GAATSHRCTSKCYP3A4
SCHEMBL14416477 0.87 ALDH1A1 (0.50) ALDH1A1GAATSHRCTSKCYP3A4
SCHEMBL417588 0.84 CTSK (0.47) ALDH1A1TSHRCTSKCYP3A4CTSL
SCHEMBL2008481 0.83 ALDH1A1 (0.51) ALDH1A1GAATSHRCTSKCYP3A4
SCHEMBL417361 0.83 CTSK (0.53) ALDH1A1CTSKCYP3A4CTSLLMNA
SCHEMBL416706 0.83 CTSK (0.53) ALDH1A1CTSKCYP3A4CTSLLMNA
SCHEMBL15271790 0.83 CTSK (0.53) ALDH1A1CTSKCYP3A4CTSLLMNA
SCHEMBL14302358 0.83 CTSL (0.52) CTSKCTSLCTSSCTSB

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 55 patents — showing the first 20. 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-8871904-B2 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-10-28 — — US disclosed
US-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2014-10-02 — — US disclosed
US-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2014-10-02 — — US disclosed
EP-2368877-B1 Peptidomimetic protease inhibitors and intermediates for their preparation As treatment for HCV infection VERTEX PHARMA (US) 2014-05-07 — — EP disclosed
US-20140107318-A1 PROCESSES AND INTERMEDIATES VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-04-17 — — 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-8637457-B2 Processes and intermediates VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-01-28 — — US disclosed
WO-2013136265-A1 SYNTHESIS OF AN INTERMEDIATE OF AN ANTIVIRAL COMPOUND DIPHARMA FRANCIS S.R.L. (IT) 2013-09-19 — — WO disclosed
US-20080311079-A1 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-12-18 — — US disclosed
EP-1958956-A2 Peptidomimetic protease inhibitors Vertex Pharmaceuticals Incorporated (US) 2008-08-20 — — EP disclosed
US-7378422-B2 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-05-27 — — US disclosed
US-7378422-B2 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-05-27 — — US disclosed
EP-1849797-A2 Peptidomimetic protease inhibitors Vertex Pharmaceuticals Incorporated (US) 2007-10-31 — — EP disclosed
US-20070244334-A1 Processes and intermediates for preparing steric compounds VERTEX PHARMACEUTICALS INCORPORATED 2007-10-18 — — 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
WO-2007022459-A2 PROCESSES AND INTERMEDIATES VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-02-22 — — WO disclosed
WO-2005035525-A2 2-AMIDO-4-ARYLOXY-1-CARBONYLPYRROLIDINE DERIVATIVES AS INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE VERTEX PHARMACEUTICALS INCORPORATED (US) 2005-04-21 — — 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-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 ALDH1A1 599/4885GAA 1952/4885TSHR 3897/4885
US-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS CTSC, PREP, PEPD ALDH1A1 2218/4885GAA 331/4885TSHR 4389/4885
US-20080311079-A1 Inhibitors of serine proteases, particularly HCV NS3-NS4A protease SERPINB1, PRSS1, SPINT2 ALDH1A1 2015/4885GAA 563/4885TSHR 4812/4885
US-20140107318-A1 PROCESSES AND INTERMEDIATES TFPI, SPINT2, SERPINB1 ALDH1A1 2088/4885GAA 365/4885TSHR 4123/4885
US-20070244334-A1 Processes and intermediates for preparing steric compounds REV1, HSD11B1, CYP11B1 ALDH1A1 86/4885GAA 1644/4885TSHR 1768/4885

“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.