Acetonitrile — predicted protein targets

Predicted protein targets (top 14)

	gene	UniProt	supporting neighbours	confidence
▸	CA2	P00918	17/20	0.78

▸	CA1	P00915	14/20	0.78

▸	CA12	O43570	11/20	0.78

▸	CA9	Q16790	11/20	0.78

▸	CA14	Q9ULX7	7/20	0.78

▸	CA7	P43166	4/20	0.78

▸	CA4	P22748	4/20	0.78

▸	CA5A	P35218	3/20	0.78

▸	CA3	P07451	2/20	0.78

▸	CA6	P23280	2/20	0.78

▸	CA13	Q8N1Q1	2/20	0.78

▸	CA5B	Q9Y2D0	2/20	0.78

▸	PTGS2	P35354	1/20	0.54

▸	ALDH1A1	P00352	1/20	0.50

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
SCHEMBL243443	0.88	CA2 (1.00)	CA2CA1CA12CA9CA14
SCHEMBL31527763	0.88	CA2 (1.00)	CA2CA1CA12CA9CA14
SCHEMBL11072646	0.86	CA2 (0.95)	CA2CA1CA12CA9CA14
Iodide SCHEMBL28544135	0.86	CA2 (0.95)	CA2CA1CA12CA9CA14
SCHEMBL11072644	0.86	CA2 (0.95)	CA2CA1CA12CA9CA14
Isobutane SCHEMBL18739954	0.85	CA2 (0.84)	CA2CA1CA12CA9CA14
Acetonitrile SCHEMBL28782625	0.82	ALDH1A1 (0.58)	CA2CA1CA12CA9CA14
Sulfanilamide SCHEMBL27822353	0.81	CA1 (0.70)	CA2CA1CA12CA9CA14
4-Nitroaniline SCHEMBL28020513	0.80	ALDH1A1 (0.78)	CA2CA1CA12CA9CA14
Sulfanilamide SCHEMBL28095617	0.78	CA2 (0.77)	CA2CA1CA12CA9CA14

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
CN-107108652-B	BACE1 inhibitors	豪夫迈·罗氏有限公司	2019-06-18	—	—	CN	disclosed