SCHEMBL17577873

C[C@@H](C(=O)NC(C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)NC1CCCc3ccccc31)CN2S(C)(=O)=O)C1CCCCC1)N(C)C(=O)OC(C)(C)C

nearest known ligand 0.46

Predicted protein targets (top 13)

	gene	UniProt	supporting neighbours	confidence
▸	XIAP	P98170	8/20	0.46

▸	BIRC3	Q13489	5/20	0.46

▸	CASP9	P55211	1/20	0.40

▸	BIRC2	Q13490	11/20	0.37

▸	ALDH1A1	P00352	3/20	0.36

▸	SMN1; SMN2	Q16637	2/20	0.36

▸	CYP3A4	P08684	1/20	0.36

▸	CYP2D6	P10635	1/20	0.36

▸	CYP2C9	P11712	1/20	0.36

▸	CYP2C19	P33261	1/20	0.36

▸	HTT	P42858	1/20	0.36

▸	LMNA	P02545	1/20	0.36

▸	EPHX2	P34913	1/20	0.36

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
SCHEMBL2115723	1.00	XIAP (0.46)	XIAPBIRC3CASP9BIRC2ALDH1A1
SCHEMBL2622100	1.00	XIAP (0.46)	XIAPBIRC3CASP9BIRC2ALDH1A1
SCHEMBL2632160	0.85	XIAP (0.62)	XIAPBIRC3CASP9BIRC2
SCHEMBL2113355	0.85	XIAP (0.62)	XIAPBIRC3CASP9BIRC2
SCHEMBL2631837	0.85	XIAP (0.62)	XIAPBIRC3CASP9BIRC2
SCHEMBL13048223	0.85	XIAP (0.62)	XIAPBIRC3CASP9BIRC2
SCHEMBL20151716	0.84	XIAP (0.56)	XIAPBIRC3CASP9BIRC2
SCHEMBL2622099	0.82	—	—
SCHEMBL2113969	0.82	—	—
SCHEMBL2114099	0.82	XIAP (0.57)	XIAPBIRC3BIRC2

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
EP-2434889-B1	IAP INHIBITORS	TETRALOGIC BIRINAPANT UK LTD (GB)	2016-03-09	—	—	EP	disclosed