SCHEMBL8412110

CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NS(C)(=O)=O)C(=O)N12)C(=O)c1nc(-c2c(Cl)cccc2Cl)co1

nearest known ligand 0.37

Predicted protein targets (top 5)

	gene	UniProt	supporting neighbours	confidence
▸	CASP1	P29466	9/20	0.37

▸	IL1B	P01584	2/20	0.35

▸	LCK	P06239	11/20	0.35

▸	CASP3	P42574	2/20	0.35

▸	CASP8	Q14790	2/20	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.

Compound	similarity	top predicted	shared targets
SCHEMBL7735511	0.88	CASP1 (0.37)	CASP1IL1BLCKCASP3CASP8
SCHEMBL7740043	0.83	LCK (0.35)	CASP1IL1BLCKCASP3CASP8
SCHEMBL8412036	0.80	CASP1 (0.38)	CASP1IL1BLCKCASP3CASP8
SCHEMBL1410039	0.80	CASP1 (0.38)	CASP1IL1BLCKCASP3CASP8
SCHEMBL647407	0.79	CASP1 (0.44)	CASP1IL1BLCKCASP3CASP8
SCHEMBL645919	0.79	CASP1 (0.44)	CASP1IL1BLCKCASP3CASP8
SCHEMBL1409981	0.78	CASP1 (0.41)	CASP1IL1BLCK
SCHEMBL7257607	0.77	CASP1 (0.40)	CASP1IL1BLCK
SCHEMBL2216776	0.77	CASP1 (0.39)	CASP1IL1BLCK
SCHEMBL2220412	0.76	CASP1 (0.43)	CASP1IL1BLCKCASP3CASP8

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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
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