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Sugi Predict / Compounds / SCHEMBL473134

SCHEMBL473134

SCHEMBL473134

CC[C@@H](C(=O)OC(C)(C)C)n1cccc(NCCCC(=O)OCc2ccccc2)c1=O

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SYK P43405 1/20 0.39
▸ ELANE P08246 3/20 0.38
▸ CASP1 P29466 2/20 0.37
▸ CASP3 P42574 1/20 0.37
▸ CASP7 P55210 1/20 0.37
▸ CASP8 Q14790 1/20 0.37
▸ IL1RN P18510 1/20 0.36
▸ ERAP2 Q6P179 1/20 0.36
▸ ERAP1 Q9NZ08 1/20 0.36
▸ NPC1 O15118 1/20 0.36
▸ TP53 P04637 1/20 0.36
▸ RAB9A P51151 1/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ TOP2A P11388 1/20 0.35
▸ TPSAB1 Q15661 1/20 0.35
▸ TPSD1 Q9BZJ3 1/20 0.35
▸ TPSG1 Q9NRR2 1/20 0.35

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
SCHEMBL473210 0.83 ELANE (0.51) SYKELANECASP1CASP3CASP7
SCHEMBL473208 0.83 ELANE (0.51) SYKELANECASP1CASP3CASP7
SCHEMBL487127 0.75 ELANE (0.49) SYKELANECASP3NPC1RAB9A
SCHEMBL487126 0.75 ELANE (0.49) SYKELANECASP3NPC1RAB9A
SCHEMBL473120 0.75 ELANE (0.44) ELANECASP1CASP3CASP7CASP8
SCHEMBL473119 0.75 ELANE (0.44) ELANECASP1CASP3CASP7CASP8
SCHEMBL12567752 0.74 ELANE (0.48) ELANECASP1CASP3CASP7CASP8
SCHEMBL473136 0.72 SYK (0.38) SYKELANEIL1RNERAP2ERAP1
SCHEMBL473131 0.72 SYK (0.38) SYKELANEIL1RNERAP2ERAP1
SCHEMBL2139461 0.72 POLB (0.47) SYKMEN1ALDH1A1HPGDKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2412707-A2 3-[2-(3-Amino-2-oxo-2H-pyridin-1-yl)-acetylamino]-4-oxo-pentanoic acid derivatives and their use as caspase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-01 — — EP disclosed
US-7960415-B2 Caspase inhibitors and uses thereof Vertex Pharmaceutical Incoporated (US) 2011-06-14 — — US disclosed
US-20090093416-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED 2009-04-09 — — US disclosed
EP-1631549-A2 3-[2-(3-AMINO-2-OXO-2H-PYRIDIN-1-YL)-ACETYLAMINO]-4-OXO-PENTANOIC ACID DERIVATIVES AND THEIR USE AS CASPASE INHIBITORS Vertex Pharmaceuticals Incorporated (US) 2006-03-08 — — EP disclosed
WO-2004106304-A2 3 - [2- (3-AMINO-2-OXO-2H-PYRIDIN-1-YL) - ACETYLAMINO] - 4- OXO-PENTANOIC ACID DERIVATIVES AND THEIR USE AS CASPASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2004-12-09 — — WO disclosed
US-20040242494-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2004-12-02 — — 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 (2 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-20040242494-A1 Caspase inhibitors and uses thereof CASP1, CASP5, CASP3 SYK 2700/4885ELANE 583/4885CASP1 1/4885
US-20090093416-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 SYK 1950/4885ELANE 308/4885CASP1 1/4885

“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.