Sugi Predict

Sugi Predict / Compounds / SCHEMBL973865

SCHEMBL973865

SCHEMBL973865

CCC[C@H](CC(=O)OC(C)(C)C)C(=O)OCc1ccccc1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ CA2 P00918 2/20 0.47
▸ CA1 P00915 1/20 0.47
▸ SYK P43405 1/20 0.46
▸ SLC15A1 P46059 2/20 0.43
▸ ALDH1A1 P00352 4/20 0.43
▸ MAPK1 P28482 2/20 0.42
▸ L3MBTL1 Q9Y468 2/20 0.42
▸ CTSK P43235 1/20 0.41
▸ POLB P06746 1/20 0.40
▸ TDP1 Q9NUW8 2/20 0.40
▸ CA9 Q16790 1/20 0.40
▸ CYP3A4 P08684 1/20 0.40
▸ TSHR P16473 1/20 0.40
▸ MAPT P10636 1/20 0.40
▸ XBP1 P17861 1/20 0.40
▸ NPSR1 Q6W5P4 1/20 0.40
▸ USP2 O75604 2/20 0.39
▸ LTA4H P09960 1/20 0.39

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
SCHEMBL18634633 1.00 CA2 (0.47) CA2CA1SYKSLC15A1ALDH1A1
SCHEMBL8218736 0.92 SYK (0.45) SYKALDH1A1MAPK1L3MBTL1CTSK
SCHEMBL8218735 0.92 SYK (0.45) SYKALDH1A1MAPK1L3MBTL1CTSK
SCHEMBL8218720 0.91 ALDH1A1 (0.44) SYKALDH1A1MAPK1L3MBTL1TDP1
SCHEMBL8218717 0.91 ALDH1A1 (0.44) SYKALDH1A1MAPK1L3MBTL1TDP1
SCHEMBL8221381 0.91 ALDH1A1 (0.44) SYKALDH1A1MAPK1L3MBTL1TDP1
SCHEMBL8218573 0.91 ALDH1A1 (0.44) SYKALDH1A1MAPK1L3MBTL1TDP1
SCHEMBL8221385 0.91 ALDH1A1 (0.44) SYKALDH1A1MAPK1L3MBTL1TDP1
SCHEMBL8218572 0.91 ALDH1A1 (0.44) SYKALDH1A1MAPK1L3MBTL1TDP1
SCHEMBL8219512 0.90 SYK (0.44) CA2SYKSLC15A1ALDH1A1MAPK1

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 41 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110144074-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-16 — — US disclosed
US-20110144074-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-16 — — US disclosed
US-20110144074-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-16 — — US disclosed
US-7960398-B2 Potent inhibitors of TNF activity VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-14 — — US disclosed
US-7960398-B2 Potent inhibitors of TNF activity VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-14 — — US disclosed
US-7960398-B2 Potent inhibitors of TNF activity VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-14 — — US disclosed
EP-2295054-A1 Ice inhibitors for the treatment of autoinflammatory diseases Vertex Pharmaceuticals Incorporated (US) 2011-03-16 — — EP disclosed
US-7875712-B2 inhibitors of apoptosis and IL-1 beta secretion; mediate cell apoptosis and inflammation; good cell penetration and pharmacokinetic properties; [3S/R(2S)]3-[2-(Carbazol-9-yl-2-oxo-ethyl)-pentanoylamino]-5-fluoro-4-oxo-pentanoic acid VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-25 — — US disclosed
US-7875712-B2 inhibitors of apoptosis and IL-1 beta secretion; mediate cell apoptosis and inflammation; good cell penetration and pharmacokinetic properties; [3S/R(2S)]3-[2-(Carbazol-9-yl-2-oxo-ethyl)-pentanoylamino]-5-fluoro-4-oxo-pentanoic acid VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-25 — — US disclosed
US-7875712-B2 inhibitors of apoptosis and IL-1 beta secretion; mediate cell apoptosis and inflammation; good cell penetration and pharmacokinetic properties; [3S/R(2S)]3-[2-(Carbazol-9-yl-2-oxo-ethyl)-pentanoylamino]-5-fluoro-4-oxo-pentanoic acid VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-25 — — US disclosed
EP-1499898-A2 REGULATION OF TNF-ALPHA Vertex Pharmaceuticals Incorporated (US) 2005-01-26 — — EP disclosed
US-20040048797-A1 Regulation of TNF-alpha VERTEX PHARMACEUTICALS INCORPORATED 2004-03-11 — — US disclosed
EP-1392289-A2 CASPASE INHIBITORS AND USES THEREOF Vertex Pharmaceuticals Incorporated (US) 2004-03-03 — — EP disclosed
WO-2003088917-A2 REGULATION OF TNF-ALPHA VERTEX PHARMACEUTICALS INCORPORATED (US) 2003-10-30 — — WO disclosed
WO-2003088917-A2 REGULATION OF TNF-ALPHA VERTEX PHARMACEUTICALS INCORPORATED (US) 2003-10-30 — — WO disclosed
US-20030092703-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2003-05-15 — — US disclosed
WO-2002094263-A2 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2002-11-28 — — WO disclosed
EP-0236872-B1 HYDROXYL AMINE DERIVATIVES, THEIR PREPARATION AND USE AS MEDICAMENTS F. HOFFMANN-LA ROCHE AG (CH) 1992-11-25 — — EP disclosed
US-4996358-A Control, prevention rheumatic diseases HOFFMANN-LA ROCHE INC. (US) 1991-02-26 — — US disclosed
EP-0236872-A2 Hydroxyl amine derivatives, their preparation and use as medicaments F. HOFFMANN-LA ROCHE AG (CH) 1987-09-16 — — EP 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-20110144074-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP2, CASP9 CA2 171/4885CA1 112/4885SYK 3204/4885
US-20040048797-A1 Regulation of TNF-alpha TNF, TNFRSF1A, TNFRSF9 CA2 3930/4885CA1 2873/4885SYK 2006/4885
US-20030092703-A1 Caspase inhibitors and uses thereof CASP1, CASP2, CASP3 CA2 275/4885CA1 106/4885SYK 1846/4885

“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.