SCHEMBL25213627

SCHEMBL25213627

CC(C)(C)OC(=O)CNc1n[n+]([O-])c2ccccc2[n+]1[O-]

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA12 O43570 1/20 0.45
CA1 P00915 1/20 0.45
CA2 P00918 1/20 0.45
CA9 Q16790 1/20 0.45
PTPRC P08575 2/20 0.36
LIPG Q9Y5X9 1/20 0.35
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.33
IDO1 P14902 2/20 0.33
BCHE P06276 1/20 0.33
CTNNB1 P35222 1/20 0.32
TCF7L2 Q9NQB0 1/20 0.32
GABRA5 P31644 1/20 0.32

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.

Compoundsimilaritytop predictedshared targets
SCHEMBL25074798 0.84 CA12 (0.46) CA12CA1CA2CA9KDM4E
SCHEMBL14428358 0.80 CA12 (0.46) CA12CA1CA2CA9IDO1
SCHEMBL25074809 0.80 CA12 (0.51) CA12CA1CA2CA9KDM4E
SCHEMBL25245106 0.78 IDO1 (0.48) PTPRCLIPGKDM4EALDH1A1IDO1
SCHEMBL25074778 0.78 CTNNB1 (0.39) CA12CA1CA2CA9LIPG
SCHEMBL25247696 0.77 CA12 (0.52) CA12CA1CA2CA9KDM4E
SCHEMBL15009297 0.73 CA12 (0.52) CA12CA1CA2CA9
SCHEMBL25074787 0.73 CA12 (0.48) CA12CA1CA2CA9KDM4E
SCHEMBL5455649 0.72 CA12 (0.45) CA12CA1CA2CA9
SCHEMBL15008705 0.72 CA12 (0.44) CA12CA1CA2CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023019912-A9 BENZOTRIAZINE DIOXIDE AND PHARMACEUTICAL COMPOSITION THEREOF 杭州瑞臻医药有限公司 2023-06-01 WO claimed
WO-2023019912-A1 BENZOTRIAZINE DIOXIDE AND PHARMACEUTICAL COMPOSITION THEREOF 杭州瑞臻医药有限公司 2023-02-23 WO claimed
CN-114901646-A Benzotriazine double oxide and pharmaceutical composition thereof 杭州瑞臻医药有限公司 2022-08-12 CN claimed
CN-114901646-B Benzotriazine bisoxides and pharmaceutical compositions thereof 浙江瑞臻医药有限公司 2024-06-04 CN disclosed
WO-2023019912-A9 BENZOTRIAZINE DIOXIDE AND PHARMACEUTICAL COMPOSITION THEREOF 杭州瑞臻医药有限公司 2023-06-01 WO disclosed
WO-2023019912-A1 BENZOTRIAZINE DIOXIDE AND PHARMACEUTICAL COMPOSITION THEREOF 杭州瑞臻医药有限公司 2023-02-23 WO disclosed
CN-114901646-A Benzotriazine double oxide and pharmaceutical composition thereof 杭州瑞臻医药有限公司 2022-08-12 CN disclosed