SCHEMBL56940

SCHEMBL56940

CC(C)Oc1cc(Nc2nc(Cl)ncc2[N+](=O)[O-])n[nH]1

nearest known ligand 0.48

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
PIN1 Q13526 11/20 0.48
IGF1R P08069 2/20 0.45
NTRK1 P04629 1/20 0.36
PIK3C3 Q8NEB9 2/20 0.35
GSK3B P49841 2/20 0.35
PLK4 O00444 1/20 0.34
PAK4 O96013 1/20 0.34
JAK2 O60674 2/20 0.34
JAK3 P52333 1/20 0.34

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
SCHEMBL56788 0.84 MAPT (0.46) IGF1RNTRK1PIK3C3GSK3B
SCHEMBL2570120 0.83 IGF1R (0.39) IGF1RNTRK1PIK3C3GSK3BJAK2
SCHEMBL220024 0.83 JAK2 (0.47) IGF1RNTRK1PLK4PAK4JAK2
SCHEMBL3669544 0.82 PIN1 (0.54) PIN1IGF1RNTRK1PIK3C3GSK3B
SCHEMBL2569472 0.81 IGF1R (0.38) IGF1RNTRK1PIK3C3GSK3BJAK2
SCHEMBL218889 0.81 IGF1R (0.44) IGF1RNTRK1PLK4PAK4JAK2
SCHEMBL4064988 0.81 JAK2 (0.43) IGF1RNTRK1PLK4PAK4JAK2
SCHEMBL27690873 0.79 MEN1 (0.43) IGF1RPIK3C3GSK3BJAK2JAK3
SCHEMBL4697054 0.78 NTRK1 (0.54) IGF1RNTRK1JAK2JAK3
SCHEMBL27698137 0.76 IGF1R (0.39) IGF1RPIK3C3GSK3BJAK2JAK3

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 15 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
CN-101119988-B Chemical compound ASTRAZENECA AB 2013-03-06 CN disclosed
US-20120122892-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2012-05-17 US disclosed
US-8129403-B2 e.g. 2-[9-(5-Cyclopropyl-1H-pyrazol-3-yl)-6-methyl-9H-purin-2-ylamino]-2-(4-fluorophenyl)ethanol; tropomyosin-related kinases (Trk's) inhibitor; anticarcinoganic agent; solid tumors and leukemia ASTRAZENECA AB (SE) 2012-03-06 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
CN-101679426-A 9- (pyrazol-3-yl) -9H-purin-2-amine and 3- (pyrazol-3-yl) -3H-imidazo [4, 5-b ] pyridin-5-amine derivatives and their use to treat cancer ASTRAZENECA AB 2010-03-24 CN 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
US-20080176872-A1 Chemical Compounds ASTRAZENECA AB (SE) 2008-07-24 US disclosed
EP-1853588-B1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2008-06-18 EP disclosed
CN-101119988-A Chemical compound ASTRAZENECA AB (SE) 2008-02-06 CN disclosed
EP-1853588-A1 CHEMICAL COMPOUNDS AstraZeneca AB (SE) 2007-11-14 EP disclosed
WO-2006087530-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2006-08-24 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 (5 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-20080176872-A1 Chemical Compounds TP53, XPOT, KRAS PIN1 893/4885IGF1R 3024/4885NTRK1 4732/4885
US-20120122892-A1 CHEMICAL COMPOUNDS TP53, XPOT, KRAS PIN1 848/4885IGF1R 2806/4885NTRK1 4681/4885
US-20150011545-A1 Chemical Compounds - 759 MCL1, BCL9, BCL9L PIN1 1521/4885IGF1R 4085/4885NTRK1 4667/4885
US-20140155394-A1 Chemical Compounds - 759 MCL1, BCL9, BCL9L PIN1 1521/4885IGF1R 4085/4885NTRK1 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 PIN1 3173/4885IGF1R 3134/4885NTRK1 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.