SCHEMBL18506554

C=C1CC[C@H]2C(CN3CCC(F)(F)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1CC(=O)[C@]21CC[C@@](O)(CO)[C@@H]2[C@H]3OC(=O)C(CN4CCC(F)(F)CC4)[C@@H]3CCC(=C)[C@@H]21

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
SCHEMBL18923644	0.93	KMT2A (0.31)	—
SCHEMBL18923641	0.90	KMT2A (0.31)	—
SCHEMBL18923697	0.85	—	—
SCHEMBL18923565	0.83	—	—
SCHEMBL18923679	0.82	—	—
SCHEMBL18501600	0.78	KMT2A (0.32)	—
SCHEMBL18506557	0.72	KMT2A (0.33)	—
SCHEMBL18501599	0.70	KMT2A (0.34)	—
SCHEMBL18501583	0.69	KMT2A (0.34)	—
SCHEMBL18506450	0.69	KMT2A (0.35)	—

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
US-9670226-B2	Sesquiterpenoids	NATIONAL INSTITUTE OF BIOLOGICAL SCIENCES, BEIJING (CN)	2017-06-06	—	—	US	disclosed
US-20170044180-A1	Sesquiterpenoids	NATIONAL INSTITUTE OF BIOLOGICAL SCIENCES, BEIJING (CN)	2017-02-16	—	—	US	disclosed