SCHEMBL4028080

SCHEMBL4028080

NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc([N+](=O)[O-])cc3)n2)cc1

nearest known ligand 0.74

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 11/20 0.74
PIK3CA P42336 4/20 0.72
PIK3CB P42338 4/20 0.72
PIK3CG P48736 4/20 0.72
MAPK8 P45983 1/20 0.69
MAPK10 P53779 1/20 0.69
MEN1 O00255 1/20 0.68
KMT2A Q03164 1/20 0.68
CHUK O15111 2/20 0.66
DKK1 O94907 1/20 0.65
GSK3B P49841 1/20 0.65
PLK1 P53350 1/20 0.64
JAK2 O60674 1/20 0.62

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
SCHEMBL3519764 0.85 IKBKB (0.97) IKBKBMAPK8MAPK10CHUKDKK1
SCHEMBL3519410 0.84 IKBKB (0.79) IKBKBMAPK8MAPK10MEN1KMT2A
SCHEMBL3518049 0.84 IKBKB (0.79) IKBKBMAPK8MAPK10CHUKDKK1
SCHEMBL3520622 0.84 IKBKB (0.79) IKBKBPIK3CAPIK3CBPIK3CGMAPK8
SCHEMBL3516622 0.84 IKBKB (1.00) IKBKBPIK3CAPIK3CBPIK3CGMAPK8
SCHEMBL3519939 0.84 IKBKB (1.00) IKBKBMAPK8MAPK10CHUKDKK1
SCHEMBL3520859 0.82 IKBKB (0.76) IKBKBPIK3CAPIK3CBPIK3CGMAPK8
SCHEMBL8313286 0.82 PIK3CG (0.71) IKBKBPIK3CAPIK3CBPIK3CGMAPK8
SCHEMBL3520678 0.81 IKBKB (1.00) IKBKBPIK3CAPIK3CBPIK3CGMAPK8
SCHEMBL3518043 0.81 IKBKB (0.74) IKBKBMAPK8MAPK10CHUKDKK1

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
EP-1399440-B1 5-(2-AMINOPYRIMIDIN-4-YL)BENZISOXAZOLES AS PROTEIN KINASE INHIBITORS VERTEX PHARMA (US) 2009-06-03 EP disclosed
US-20050228005-A1 Protein kinase inhibitors and uses thereof MOON YOUNG C 2005-10-13 US disclosed
US-6825190-B2 4-(1,2- OR 2,1-BENZOXAZOL-5-YL)-2-AMINOPYRIMIDINES VERTEX PHARMACEUTICALS INCORPORATED 2004-11-30 US disclosed
WO-2002102800-A9 5-(2-AMINOPYRIMIDIN-4-YL) BENZISOXAZOLES AS PROTEIN KINASE INHIBITORS VERTEX PHARMA (US) 2004-05-06 WO disclosed
EP-1399440-A1 5-(2-AMINOPYRIMIDIN-4-YL)BENZISOXAZOLES AS PROTEIN KINASE INHIBITORS Vertex Pharmaceuticals Incorporated (US) 2004-03-24 EP disclosed
US-20040009996-A1 Protein kinase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2004-01-15 US disclosed
WO-2002102800-A1 5-(2-AMINOPYRIMIDIN-4-YL) BENZISOXAZOLES AS PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2002-12-27 WO 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-20040009996-A1 Protein kinase inhibitors and uses thereof GSK3A, GSK3B, JAK3 IKBKB 488/4885PIK3CA 312/4885PIK3CB 332/4885
US-20050228005-A1 Protein kinase inhibitors and uses thereof GSK3A, JAK3, GSK3B IKBKB 428/4885PIK3CA 310/4885PIK3CB 371/4885

“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.