SCHEMBL16489045

SCHEMBL16489045

CC(C)[S+]([O-])c1ccc(-c2cncc(C(=N)OC(=N)c3ccc(CNCCF)cc3)n2)cc1

nearest known ligand 0.42

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ ATR Q13535 1/20 0.42
▸ SCN2A Q99250 1/20 0.33
▸ SCN10A Q9Y5Y9 1/20 0.33

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
SCHEMBL16489025 0.92 ATR (0.42) ATRSCN2ASCN10A
SCHEMBL16489022 0.90 ATR (0.40) ATRSCN2ASCN10A
SCHEMBL16489043 0.88 ATR (0.32) ATRSCN2ASCN10A
SCHEMBL13138349 0.84 ATR (0.60) ATR
SCHEMBL16489020 0.79 ATR (0.35) ATRSCN2ASCN10A
SCHEMBL16489041 0.78 ATR (0.34) ATRSCN2ASCN10A
SCHEMBL16489013 0.77 ATR (0.33) ATRSCN2ASCN10A
SCHEMBL16489014 0.77 ATR (0.33) ATRSCN2ASCN10A
SCHEMBL18177397 0.77 ATR (0.42) ATRSCN2ASCN10A
SCHEMBL13138162 0.76 ATR (0.61) ATR

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9701674-B2 Substituted pyrazines as ATR kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2017-07-11 — — US disclosed
US-20150051187-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE VERTEX PHARMACEUTICALS INCORPORATED 2015-02-19 — — 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 (1 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-20150051187-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK1, MAP3K5 ATR 1/4885SCN2A 2823/4885SCN10A 4295/4885

“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.

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