SCHEMBL17645102

SCHEMBL17645102

C[S@@](=N)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 6/20 0.57
CA1 P00915 5/20 0.57
CA12 O43570 5/20 0.57
CA9 Q16790 5/20 0.57
CA14 Q9ULX7 4/20 0.57
CA3 P07451 3/20 0.57
CA4 P22748 3/20 0.57
CA6 P23280 3/20 0.57
CA5A P35218 3/20 0.57
CA7 P43166 3/20 0.57
CA13 Q8N1Q1 3/20 0.57
CA5B Q9Y2D0 3/20 0.57
ACHE P22303 2/20 0.52
HSD17B10 Q99714 2/20 0.52
MMP1 P03956 1/20 0.52
MMP2 P08253 1/20 0.52
MMP9 P14780 1/20 0.52
MMP8 P22894 1/20 0.52
MMP13 P45452 1/20 0.52
BCHE P06276 1/20 0.47

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
SCHEMBL486719 1.00 CA2 (0.57) CA2CA1CA12CA9CA14
SCHEMBL5501401 0.82 CA2 (0.61) CA2CA1CA12CA9CA14
SCHEMBL515001 0.82 CA1 (0.61) CA2CA1CA12CA9CA14
SCHEMBL2307427 0.79 CA1 (0.53) CA2CA1CA12CA9CA14
SCHEMBL1416363 0.79 KMT2A (0.68) CA2CA1CA5AACHEMMP1
SCHEMBL29382330 0.78 CA2 (0.57) CA2CA1CA12CA9CA14
SCHEMBL1498131 0.77 CA2 (0.61) CA2CA1CA12CA9CA14
SCHEMBL17295223 0.77 CA2 (0.60) CA2CA1CA12CA9CA14
SCHEMBL11855965 0.77 CA2 (0.67) CA2CA1CA12CA9CA14
SCHEMBL3158508 0.77 CA2 (0.67) 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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3517536-B1 AMINOTRIAZINE DERIVATIVES USEFUL AS TANK-BINDING KINASE INHIBITOR COMPOUNDS GILEAD SCIENCES INC (US) 2021-05-05 EP disclosed
EP-3517536-A1 AMINOTRIAZINE DERIVATIVES USEFUL AS TANK-BINDING KINASE INHIBITOR COMPOUNDS Gilead Sciences, Inc. (US) 2019-07-31 EP disclosed
US-10253019-B2 Tank-binding kinase inhibitor compounds GILEAD SCIENCES, INC. (US) 2019-04-09 US disclosed
US-20180370955-A1 TANK-BINDING KINASE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. 2018-12-27 US disclosed
US-10040781-B2 Tank-binding kinase inhibitor compounds GILEAD SCIENCES, INC. (US) 2018-08-07 US disclosed
US-20160096827-A1 TANK-BINDING KINASE INHIBITOR COMPOUNDS GILEAD SCIENCES, INC. (US) 2016-04-07 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20180370955-A1 TANK-BINDING KINASE INHIBITOR COMPOUNDS TBKBP1, TNKS1BP1, TNKS CA2 4042/4885CA1 3621/4885CA12 4550/4885
US-10253019-B2 Tank-binding kinase inhibitor compounds TBKBP1, TNKS1BP1, TNKS CA2 4042/4885CA1 3621/4885CA12 4550/4885
US-10040781-B2 Tank-binding kinase inhibitor compounds TBKBP1, TNKS1BP1, TNKS CA2 4042/4885CA1 3621/4885CA12 4550/4885
US-20160096827-A1 TANK-BINDING KINASE INHIBITOR COMPOUNDS TBKBP1, TNKS1BP1, TNKS CA2 4042/4885CA1 3621/4885CA12 4550/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.