SCHEMBL3663349

SCHEMBL3663349

Cc1cc(Nc2nc(F)c(F)cc2[N+](=O)[O-])n[nH]1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AURKA O14965 5/20 0.49
AURKB Q96GD4 4/20 0.49
PIK3C3 Q8NEB9 6/20 0.43
GSK3B P49841 1/20 0.43
NTRK1 P04629 3/20 0.40
JAK2 O60674 1/20 0.40
JAK3 P52333 1/20 0.40
PLK4 O00444 2/20 0.39
MEN1 O00255 1/20 0.39
HTT P42858 1/20 0.39
KMT2A Q03164 1/20 0.39
HSD17B10 Q99714 1/20 0.39
EGFR P00533 1/20 0.39
PAK4 O96013 1/20 0.39

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
SCHEMBL3719662 0.78 AURKA (0.53) AURKAAURKBPIK3C3GSK3BNTRK1
SCHEMBL3772070 0.78 JAK2 (0.62) AURKAAURKBNTRK1JAK2JAK3
SCHEMBL3139815 0.76 JAK2 (0.68) AURKAAURKBNTRK1JAK2JAK3
SCHEMBL3669544 0.76 PIN1 (0.54) AURKAAURKBPIK3C3GSK3BNTRK1
SCHEMBL3013727 0.76 JAK2 (0.64) AURKAAURKBNTRK1JAK2JAK3
SCHEMBL4697309 0.74 AURKA (0.48) AURKAAURKBPIK3C3GSK3BNTRK1
SCHEMBL3028266 0.73 JAK3 (0.70) AURKAAURKBNTRK1JAK2JAK3
SCHEMBL2565254 0.73 JAK3 (0.52) AURKAAURKBNTRK1JAK2JAK3
SCHEMBL2565249 0.73 JAK3 (0.52) AURKAAURKBNTRK1JAK2JAK3
SCHEMBL4695260 0.73 NTRK1 (0.60) AURKAAURKBNTRK1JAK2JAK3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150011545-A1 Chemical Compounds - 759 ASTRAZENECA AB (SE) 2015-01-08 US disclosed
US-20140155394-A1 Chemical Compounds - 759 ASTRAZENECA AB (SE) 2014-06-05 US disclosed
US-8486966-B2 9-(pyrazol-3-yl)-9H-purine-2-amine and 3-(pyrazol-3-yl) -3H-imidazo[4,5-B] pyridin-5-amine derivatives and their use for the treatment of cancer ASTRAZENECA AB (SE) 2013-07-16 US disclosed
US-20100324040-A1 9-(PYRAZOL-3-YL)-9H-PURINE-2-AMINE AND 3-(PYRAZOL-3-YL) -3H-IMIDAZO[4,5-B] PYRIDIN-5- AMINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF CANCER ASTRAZENECA AB 2010-12-23 US disclosed
EP-2152705-A1 9- (PYRAZOL- 3 -YL) - 9H- PURINE-2 -AMINE AND 3- (PYRAZ0L-3-YL) -3H-IMIDAZ0 [4, 5-B]PYRIDIN-5-AMINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF CANCER AstraZeneca AB (SE) 2010-02-17 EP disclosed
WO-2008135785-A1 9- (PYRAZOL- 3 -YL) - 9H- PURINE-2 -AMINE AND 3- (PYRAZ0L-3-YL) -3H-IMIDAZ0 [4, 5-B] PYRIDIN-5-AMINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF CANCER ASTRAZENECA AB (SE) 2008-11-13 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 (3 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-20150011545-A1 Chemical Compounds - 759 MCL1, BCL9, BCL9L AURKA 1409/4885AURKB 484/4885PIK3C3 538/4885
US-20140155394-A1 Chemical Compounds - 759 MCL1, BCL9, BCL9L AURKA 1409/4885AURKB 484/4885PIK3C3 538/4885
US-20100324040-A1 9-(PYRAZOL-3-YL)-9H-PURINE-2-AMINE AND 3-(PYRAZOL-3-YL) -3H-IMIDAZO[4,5-B] PYRIDIN-5- AMINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF CANCER THPO, MPL, MCL1 AURKA 264/4885AURKB 98/4885PIK3C3 1908/4885

“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.