Sugi Predict

Sugi Predict / Compounds / SCHEMBL8409589

SCHEMBL8409589

SCHEMBL8409589

CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)OCc3ccccc3)C(=O)N12)C(=O)COC(=O)c1c(Cl)cccc1Cl

nearest known ligand 0.59

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CASP1 P29466 8/20 0.59
▸ LCK P06239 11/20 0.42
▸ MME P08473 1/20 0.42
▸ ACE P12821 1/20 0.42
▸ IL1B P01584 2/20 0.42

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
SCHEMBL1409666 1.00 CASP1 (0.59) CASP1LCKMMEACEIL1B
SCHEMBL646695 0.92 CASP1 (0.68) CASP1LCKMMEACEIL1B
SCHEMBL645904 0.92 CASP1 (0.68) CASP1LCKMMEACEIL1B
SCHEMBL1409645 0.91 CASP1 (0.55) CASP1LCKMMEACEIL1B
SCHEMBL8413032 0.91 CASP1 (0.55) CASP1LCKMMEACEIL1B
SCHEMBL8409682 0.90 CASP1 (0.45) CASP1LCKIL1B
SCHEMBL1409778 0.90 CASP1 (0.45) CASP1LCKIL1B
SCHEMBL1409710 0.85 CASP1 (0.48) CASP1LCKMMEACEIL1B
SCHEMBL645830 0.85 CASP1 (0.55) CASP1LCKMMEACEIL1B
SCHEMBL1410063 0.85 CASP1 (0.55) CASP1LCKMMEACEIL1B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6008217-A AN ENZYME INHIBITOR AGAINST INTERLEUKIN-1B, FOR TREATING APOPTOSIS-MEDIATED DISEASES, INCLUDING INFLAMMATORY DISEASES, AUTOIMMUNE DISEASES, PROLIFERATIVE DISORDERS, INFECTIOUS DISEASES, AND DEGENERATIVE DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-28 — — US disclosed