Sugi Predict

Sugi Predict / Compounds / SCHEMBL473131

SCHEMBL473131

SCHEMBL473131

CCCN(C(=O)OCc1ccccc1)c1cccn([C@@H](CC)C(=O)OC(C)(C)C)c1=O

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SYK P43405 1/20 0.38
▸ IL1RN P18510 1/20 0.36
▸ ERAP2 Q6P179 1/20 0.36
▸ ERAP1 Q9NZ08 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.34
▸ ELANE P08246 2/20 0.33
▸ CTSL P07711 1/20 0.33
▸ KLK7 P49862 1/20 0.33
▸ KLK5 Q9Y337 1/20 0.33
▸ HDAC3 O15379 1/20 0.33
▸ HDAC1 Q13547 1/20 0.33
▸ HDAC2 Q92769 1/20 0.33
▸ NCOR2 Q9Y618 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ CCR5 P51681 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ CYP2D6 P10635 1/20 0.32
▸ CYP2C9 P11712 1/20 0.32
▸ CYP2C19 P33261 1/20 0.32

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
SCHEMBL473136 1.00 SYK (0.38) SYKIL1RNERAP2ERAP1L3MBTL1
SCHEMBL473208 0.77 ELANE (0.51) SYKELANECTSLRAB9A
SCHEMBL473210 0.77 ELANE (0.51) SYKELANECTSLRAB9A
SCHEMBL473134 0.72 SYK (0.39) SYKIL1RNERAP2ERAP1ELANE
SCHEMBL473167 0.71 ELANE (0.37) SYKL3MBTL1ELANE
SCHEMBL473165 0.71 ELANE (0.37) SYKL3MBTL1ELANE
SCHEMBL487126 0.69 ELANE (0.49) SYKELANECTSLRAB9A
SCHEMBL487127 0.69 ELANE (0.49) SYKELANECTSLRAB9A
SCHEMBL3084308 0.68 ALDH1A1 (0.50) L3MBTL1SMN1; SMN2CYP3A4
SCHEMBL487235 0.68 ITGA4 (0.40) L3MBTL1CTSLPOLBCYP2C9CYP2C19

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 10 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-7960415-B2 Caspase inhibitors and uses thereof Vertex Pharmaceutical Incoporated (US) 2011-06-14 — — US 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
US-20090093416-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED 2009-04-09 — — 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 2700/4885IL1RN 120/4885ERAP2 340/4885
US-20090093416-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 SYK 1950/4885IL1RN 112/4885ERAP2 372/4885

“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.