SCHEMBL3587357

SCHEMBL3587357

NCCN(C1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3)n2)cc1

nearest known ligand 0.51

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 10/20 0.51
JAK3 P52333 7/20 0.51
IKBKB O14920 6/20 0.45
CHUK O15111 1/20 0.44
ACHE P22303 1/20 0.42
BACE1 P56817 1/20 0.42
PIK3CA P42336 1/20 0.42
PIK3CB P42338 1/20 0.42
PIK3CG P48736 1/20 0.42
CACNA2D1 P54289 1/20 0.42
MAPK14 Q16539 1/20 0.41

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
SCHEMBL4621974 0.92 ACHE (0.47) JAK2JAK3ACHEBACE1
Hydrochloric Acid SCHEMBL4882363 0.91 ACHE (0.47) JAK2JAK3ACHEBACE1
SCHEMBL27785870 0.85 JAK2 (0.47) JAK2JAK3IKBKBCACNA2D1
SCHEMBL3591825 0.85 JAK2 (0.47) JAK2JAK3IKBKB
SCHEMBL3587149 0.84 IKBKB (0.49) IKBKBCHUKPIK3CAPIK3CBPIK3CG
SCHEMBL4881065 0.80 ACHE (0.44) JAK2JAK3ACHEBACE1
SCHEMBL4623338 0.80 ACHE (0.49) JAK2JAK3ACHEBACE1
SCHEMBL4623348 0.79 ACHE (0.46) JAK2JAK3ACHEBACE1
SCHEMBL4623880 0.79 MEN1 (0.44) JAK2JAK3
SCHEMBL14020236 0.78 ACHE (0.42) JAK2JAK3ACHEBACE1

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
US-20100069417-A1 NOVEL PHENYL(4-PHENYLPYRIMIDIN-2-YL)AMINE DERIVATIVES, THEIR PREPARATION, AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS AND IN PARTICULAR AS IKK INHIBITORS SANOFI-AVENTIS (FR) 2010-03-18 US disclosed
US-20100069417-A1 NOVEL PHENYL(4-PHENYLPYRIMIDIN-2-YL)AMINE DERIVATIVES, THEIR PREPARATION, AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS AND IN PARTICULAR AS IKK INHIBITORS SANOFI-AVENTIS (FR) 2010-03-18 US disclosed
US-20100069417-A1 NOVEL PHENYL(4-PHENYLPYRIMIDIN-2-YL)AMINE DERIVATIVES, THEIR PREPARATION, AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS AND IN PARTICULAR AS IKK INHIBITORS SANOFI-AVENTIS (FR) 2010-03-18 US disclosed
CN-101600697-A Novel phenyl (4-phenylpyrimidin-2-yl) amine derivatives, their preparation as medicaments, pharmaceutical compositions and in particular as IKK inhibitors SANOFI AVENTIS (FR) 2009-12-09 CN disclosed
EP-2111395-A1 NEW PHENYL- (4-PHENYL-PYRIMIDIN-2-YL) - AMINES DERIVATIVES, PREPARATION THEREOF AS DRUGS, PHARMACEUTICAL COMPOSITIONS AND USE THEREOF ESSENTIALLY AS IKK INHIBITORS Sanofi-Aventis (FR) 2009-10-28 EP disclosed
WO-2008099074-A1 PHENYL- (4-PHENYL-PYRIMIDIN-2-YL) - AMINE DERIVATIVES AS IKK INHIBITORS, PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS THEREOF SANOFI-AVENTIS (FR) 2008-08-21 WO disclosed
WO-2008099074-A1 PHENYL- (4-PHENYL-PYRIMIDIN-2-YL) - AMINE DERIVATIVES AS IKK INHIBITORS, PREPARATION THEREOF, AND PHARMACEUTICAL COMPOSITIONS THEREOF SANOFI-AVENTIS (FR) 2008-08-21 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 (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-20100069417-A1 NOVEL PHENYL(4-PHENYLPYRIMIDIN-2-YL)AMINE DERIVATIVES, THEIR PREPARATION, AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS AND IN PARTICULAR AS IKK INHIBITORS IKBKB, NFKBIA, IKBKE JAK2 73/4885JAK3 91/4885IKBKB 1/4885

“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.