SCHEMBL882937

COc1ccc2c(O[C@H]3CN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(N)=O)[C@@H]3C)cc(-c3nc(C(C)C)cs3)nc2c1C

nearest known ligand 0.39

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	CTSS	P25774	1/20	0.38

▸	CTSB	P07858	1/20	0.35

▸	PPP3CB	P16298	1/20	0.35

▸	ABCB1	P08183	2/20	0.33

▸	ADRB3	P13945	1/20	0.32

▸	ADRA2B	P18089	1/20	0.32

▸	ADRA2C	P18825	1/20	0.32

▸	ABCC1	P33527	1/20	0.31

▸	ABCC2	Q92887	1/20	0.31

▸	ABCG2	Q9UNQ0	1/20	0.31

▸	CYP3A4	P08684	1/20	0.30

▸	ELANE	P08246	1/20	0.30

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
SCHEMBL882935	0.89	CTSS (0.39)	CTSS
SCHEMBL883365	0.88	CTSS (0.39)	CTSS
SCHEMBL10273144	0.88	CTSS (0.39)	CTSS
SCHEMBL883058	0.88	CTSS (0.38)	CTSS
SCHEMBL10273803	0.86	CTSS (0.37)	CTSSCYP3A4
SCHEMBL882945	0.83	CTSS (0.40)	CTSSADRB3ADRA2BADRA2C
SCHEMBL3429241	0.83	CTSS (0.40)	CTSSADRB3ADRA2BADRA2C
SCHEMBL3478883	0.82	CYP3A4 (0.52)	CTSSCTSBPPP3CBCYP3A4
SCHEMBL883256	0.82	CYP3A4 (0.44)	CTSSCTSBPPP3CBCYP3A4
SCHEMBL3478894	0.82	CYP3A4 (0.44)	CTSSCTSBPPP3CBCYP3A4

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
WO-2012040242-A1	SUBSTITUTED PROLINE INHIBITORS OF HEPATITIS C VIRUS REPLICATION	INTERMUNE, INC. (US)	2012-03-29	—	—	WO	disclosed