SCHEMBL31001577

CC(C)(C)OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NP(=O)(OCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21

nearest known ligand 0.46

Predicted protein targets (top 15)

	gene	UniProt	supporting neighbours	confidence
▸	CA12	O43570	4/20	0.43

▸	CA1	P00915	4/20	0.43

▸	CA2	P00918	4/20	0.43

▸	CA9	Q16790	4/20	0.43

▸	HSP90AA1	P07900	2/20	0.43

▸	HSP90AB1	P08238	2/20	0.43

▸	TRAP1	Q12931	2/20	0.43

▸	FKBP1A	P62942	4/20	0.40

▸	HTR3A	P46098	4/20	0.39

▸	BTK	Q06187	2/20	0.39

▸	ADORA3	P0DMS8	2/20	0.38

▸	ADORA2A	P29274	2/20	0.38

▸	ADORA1	P30542	1/20	0.38

▸	CA7	P43166	1/20	0.38

▸	CA14	Q9ULX7	1/20	0.38

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
SCHEMBL31001601	0.95	HSP90AA1 (0.43)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001630	0.94	CA12 (0.43)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001563	0.93	CA12 (0.45)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001575	0.92	CA12 (0.44)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001574	0.91	CA12 (0.46)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001524	0.83	CA12 (0.50)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001488	0.82	CA12 (0.48)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001598	0.82	CA12 (0.50)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001561	0.81	CA12 (0.49)	CA12CA1CA2CA9HSP90AA1
SCHEMBL31001525	0.81	CA12 (0.49)	CA12CA1CA2CA9HSP90AA1

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-2024177959-A1	SMALL MOLECULE TRACER LIGANDS FOR AMINOACYL-TRNA SYNTHETASE ASSAYS	THE GENERAL HOSPITAL CORPORATION (US)	2024-08-29	—	—	WO	disclosed