SCHEMBL21781931

CCCCCC(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCC(=O)N2CCC(C(=O)NC(C)CC)CC2C)C(C)C)cc1)OC)C(C)C)N(C)C

nearest known ligand 0.48

Predicted protein targets (top 8)

	gene	UniProt	supporting neighbours	confidence
▸	CYP3A4	P08684	1/20	0.48

▸	FOLH1	Q04609	3/20	0.44

▸	TTR	P02766	2/20	0.44

▸	SSTR2	P30874	2/20	0.38

▸	AKT1	P31749	3/20	0.35

▸	NECTIN4	Q96NY8	1/20	0.34

▸	NMUR2	Q9GZQ4	2/20	0.33

▸	NMUR1	Q9HB89	2/20	0.33

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
SCHEMBL21781932	0.95	CYP3A4 (0.48)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL22068136	0.93	CYP3A4 (0.49)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL22068134	0.93	CYP3A4 (0.48)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL22068141	0.93	CYP3A4 (0.48)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL21781756	0.92	CYP3A4 (0.50)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL22068142	0.92	CYP3A4 (0.48)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL21781942	0.92	CYP3A4 (0.52)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL24136551	0.91	CYP3A4 (0.53)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL24136521	0.90	CYP3A4 (0.45)	CYP3A4FOLH1TTRSSTR2AKT1
SCHEMBL22068565	0.90	CYP3A4 (0.47)	CYP3A4FOLH1TTRSSTR2AKT1

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-3617221-A1	CYTOTOXIN AND CONJUGATE, USES OF SAME, AND PREPARATION METHOD THEREFOR	Sichuan Kelun-Biotech Biopharmaceutical Co., Ltd. (CN)	2020-03-04	—	—	EP	disclosed