SCHEMBL3409142

SCHEMBL3409142

Nc1ncc(Br)nc1C(=O)c1ccc(C(F)(F)F)nc1

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ATR Q13535 1/20 0.43
CDK5 Q00535 2/20 0.41
CDK5R1 Q15078 2/20 0.41
GRM5 P41594 1/20 0.40
KCNH2 Q12809 7/20 0.40
MAP4K4 O95819 1/20 0.39
PIK3CA P42336 1/20 0.39
MINK1 Q8N4C8 1/20 0.39
PI4KB Q9UBF8 1/20 0.39
TLR7 Q9NYK1 1/20 0.36
HDAC4 P56524 1/20 0.36
TRPV4 Q9HBA0 1/20 0.36
MRGPRX4 Q96LA9 1/20 0.35
TRPV1 Q8NER1 1/20 0.35

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
SCHEMBL3402767 0.79 ATR (0.48) ATRCDK5CDK5R1GRM5MAP4K4
SCHEMBL6140597 0.77 TRPV4 (0.52) KCNH2HDAC4TRPV4MRGPRX4TRPV1
SCHEMBL3408307 0.75 ATR (0.61) ATRCDK5CDK5R1GRM5
SCHEMBL3405233 0.73 CDK5 (0.57) ATRCDK5CDK5R1GRM5
SCHEMBL3406888 0.73 ATR (0.44) ATRCDK5CDK5R1GRM5MAP4K4
SCHEMBL11992023 0.72 ATR (0.55) ATRPIK3CA
SCHEMBL29447043 0.71 NNMT (0.55) GRM5TRPV4
SCHEMBL2516351 0.71 NNMT (0.55) GRM5TRPV4
SCHEMBL410727 0.70 ATR (0.58) ATRGRM5
SCHEMBL14033844 0.70 SRD5A2 (0.49) HDAC4TRPV4MRGPRX4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8846687-B2 Pyrazine compounds as PI3 kinase inhibitors NOVARTIS AG (CH) 2014-09-30 US disclosed
CN-102036961-B Pyridine and pyrazine compounds as PI3K inhibitors NOVARTIS AG 2014-02-26 CN disclosed
EP-2597085-A1 Organic compounds Novartis AG (CH) 2013-05-29 EP disclosed
US-8268834-B2 Pyrazine derivatives that inhibit phosphatidylinositol 3-kinase enzyme NOVARTIS AG (CH) 2012-09-18 US disclosed
US-20120214800-A1 Organic Compounds NOVARTIS AG (CH) 2012-08-23 US disclosed
CN-102036961-A Pyridine and pyrazine compounds as PI3K inhibitors NOVARTIS AG 2011-04-27 CN disclosed
EP-2257529-A2 PYRIDINES AND PYRAZINES AS INHIBITORS OF PI3K Novartis AG (CH) 2010-12-08 EP disclosed
WO-2009115517-A2 ORGANIC COMPOUNDS NOVARTIS AG (CH) 2009-09-24 WO disclosed
US-20090239847-A1 Organic compounds NOVARTIS AG (CH) 2009-09-24 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-20090239847-A1 Organic compounds AR, TRPA1, IL33 ATR 4183/4885CDK5 4241/4885CDK5R1 3299/4885
US-20120214800-A1 Organic Compounds AR, TRPA1, IL33 ATR 4183/4885CDK5 4241/4885CDK5R1 3299/4885

“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.