SCHEMBL16489031

SCHEMBL16489031

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

nearest known ligand 0.52

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ATR Q13535 2/20 0.52
▸ SUCNR1 Q9BXA5 5/20 0.34
▸ SCN10A Q9Y5Y9 5/20 0.32
▸ SCN2A Q99250 4/20 0.32
▸ LATS1 O95835 2/20 0.32
▸ DYRK1A Q13627 1/20 0.32
▸ CYP3A4 P08684 1/20 0.32
▸ CKS1B P61024 1/20 0.31
▸ SKP1 P63208 1/20 0.31
▸ SKP2 Q13309 1/20 0.31
▸ SUV39H2 Q9H5I1 1/20 0.30

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
SCHEMBL18177401 0.85 ATR (0.53) ATRSUCNR1
SCHEMBL13138246 0.84 ATR (0.73) ATR
SCHEMBL16420669 0.75 ATR (0.56) ATRCYP3A4
SCHEMBL16489045 0.70 ATR (0.42) ATRSCN10ASCN2A
SCHEMBL18181011 0.70 ATR (0.74) ATR
SCHEMBL18177396 0.67 ATR (0.55) ATRSCN10ASCN2ADYRK1ACYP3A4
SCHEMBL19102154 0.67 ATR (0.35) ATR
SCHEMBL16424877 0.67 ATR (0.76) ATR
SCHEMBL18177393 0.65 SCN2A (0.34) ATRSCN10ASCN2ADYRK1ACYP3A4
SCHEMBL16489041 0.64 ATR (0.34) ATRSCN10ASCN2A

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 3 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
US-20150030539-A1 COMPOUNDS FOR USE IN IMAGING, DIAGNOSING AND/OR TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM OR OF TUMORS PIRAMAL IMAGING SA (CH) 2015-01-29 — — 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 (2 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-20150030539-A1 COMPOUNDS FOR USE IN IMAGING, DIAGNOSING AND/OR TREATMENT OF DISEASES OF THE CENTRAL NERVOUS SYSTEM OR OF TUMORS PMP22, MEN1, VHL ATR 2406/4885SUCNR1 913/4885SCN10A 1832/4885
US-20150051187-A1 COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE ATR, CHEK1, MAP3K5 ATR 1/4885SUCNR1 4326/4885SCN10A 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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