SCHEMBL3662424

SCHEMBL3662424

CSc1nc(Nc2cc(C)[nH]n2)c([N+](=O)[O-])c(N2CCOCC2)n1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AURKA O14965 3/20 0.49
PIK3C3 Q8NEB9 1/20 0.48
NTRK1 P04629 2/20 0.47
AURKB Q96GD4 2/20 0.47
PAK4 O96013 2/20 0.47
PLK4 O00444 1/20 0.47
PTK2 Q05397 1/20 0.47
TBK1 Q9UHD2 1/20 0.47
AURKC Q9UQB9 1/20 0.47
JAK2 O60674 5/20 0.42
JAK3 P52333 5/20 0.42
ALDH1A1 P00352 4/20 0.42
MAPT P10636 3/20 0.42
MAPK1 P28482 2/20 0.42
KMT2A Q03164 2/20 0.42
LMNA P02545 1/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
MEN1 O00255 1/20 0.42
SYK P43405 2/20 0.42
CYP1A2 P05177 1/20 0.40

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
SCHEMBL19998179 0.85 NTRK1 (0.49) AURKANTRK1AURKBPAK4JAK2
SCHEMBL29487453 0.85 NTRK1 (0.49) AURKANTRK1AURKBPAK4JAK2
SCHEMBL3776169 0.74 JAK3 (0.72) NTRK1JAK2JAK3
SCHEMBL29487386 0.74 IGF1R (0.52) AURKANTRK1AURKBPAK4PLK4
SCHEMBL19998178 0.74 IGF1R (0.52) AURKANTRK1AURKBPAK4PLK4
SCHEMBL22767699 0.72 IGF1R (0.50) AURKANTRK1AURKBPAK4PLK4
SCHEMBL18166023 0.72 AURKA (0.59) AURKANTRK1AURKBPLK4AURKC
SCHEMBL29487466 0.72 AURKA (0.59) AURKANTRK1AURKBPLK4AURKC
SCHEMBL19998180 0.72 AURKA (0.52) AURKANTRK1AURKBPLK4AURKC
SCHEMBL29487390 0.72 AURKA (0.52) AURKANTRK1AURKBPLK4AURKC

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 1409/4885PIK3C3 538/4885NTRK1 4667/4885
US-20140155394-A1 Chemical Compounds - 759 MCL1, BCL9, BCL9L AURKA 1409/4885PIK3C3 538/4885NTRK1 4667/4885
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 264/4885PIK3C3 1908/4885NTRK1 4038/4885

“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.