SCHEMBL1914679

C[C@@H]1CN(C(=O)O)[C@](c2nc(C#Cc3ccc(C#Cc4c[nH]c([C@@H]5C[C@H](C)CN5C(=O)OC(C)(C)C)n4)cc3)c[nH]2)(C(C)(C)C)C1

nearest known ligand 0.00

⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.

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
SCHEMBL13505513	0.86	GRM5 (0.33)	—
SCHEMBL2450982	0.82	CYP2C9 (0.30)	—
SCHEMBL1294045	0.81	HTT (0.30)	—
SCHEMBL1293928	0.81	HTT (0.30)	—
SCHEMBL14790473	0.81	GABRA5 (0.35)	—
SCHEMBL1914003	0.79	GRM5 (0.30)	—
SCHEMBL14790434	0.79	GRM5 (0.32)	—
SCHEMBL14777107	0.76	—	—
SCHEMBL2450986	0.76	CYP2C9 (0.32)	—
SCHEMBL14777251	0.75	GRM5 (0.31)	—

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-2011079327-A1	ANALOGUES FOR THE TREATMENT OR PREVENTION OF FLAVIVIRUS INFECTIONS	VERTEX PHARMACEUTICALS INCORPORATED (US)	2011-06-30	—	—	WO	disclosed