SCHEMBL68513

SCHEMBL68513

COc1cc(-c2nc(C(C)C)[nH]c2-c2ccncc2)cnc1N

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.45
PDGFRB P09619 2/20 0.41
PDGFRA P16234 2/20 0.41
TEK Q02763 1/20 0.39
GSK3B P49841 1/20 0.39
BRAF P15056 1/20 0.38
MAPK14 Q16539 8/20 0.38
MAPK13 O15264 6/20 0.38
MAPK12 P53778 6/20 0.38
MAPK11 Q15759 6/20 0.38
RAF1 P04049 2/20 0.38
AURKA O14965 1/20 0.38
TTK P33981 1/20 0.38
AURKB Q96GD4 1/20 0.38
INCENP Q9NQS7 1/20 0.38
CYP3A4 P08684 2/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
SLC6A2 P23975 1/20 0.38
HTR2C P28335 1/20 0.38

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
SCHEMBL67844 0.82 BRAF (0.53) PDGFRBPDGFRABRAFMAPK14MAPK13
SCHEMBL67449 0.81 MAPK14 (0.61) BRAFMAPK14MAPK13MAPK12MAPK11
SCHEMBL67138 0.80 PDGFRB (0.44) KDM4EPDGFRBPDGFRAMAPK14MAPK13
SCHEMBL68659 0.79 MAPK13 (0.52) GSK3BMAPK14MAPK13MAPK12MAPK11
SCHEMBL67192 0.79 MAPK11 (0.64) KDM4ETEKGSK3BBRAFMAPK14
SCHEMBL69079 0.78 PDGFRB (0.45) PDGFRBPDGFRATEKMAPK14MAPK13
SCHEMBL68123 0.78 RAF1 (0.55) PDGFRBPDGFRABRAFMAPK14MAPK13
SCHEMBL66226 0.78 MAPK14 (0.57) TEKGSK3BMAPK14MAPK13MAPK12
SCHEMBL67792 0.77 MAPK14 (0.51) KDM4EMAPK14MAPK13MAPK12MAPK11
SCHEMBL67843 0.77 MAPK14 (0.41) PDGFRBPDGFRATEKBRAFMAPK14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8865732-B2 Heterocyclic compounds and uses thereof NOVARTIS AG (CH) 2014-10-21 US disclosed
US-8865732-B2 Heterocyclic compounds and uses thereof NOVARTIS AG (CH) 2014-10-21 US disclosed
US-8865732-B2 Heterocyclic compounds and uses thereof NOVARTIS AG (CH) 2014-10-21 US disclosed
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof NOVARTIS AG (CH) 2013-08-15 US disclosed
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof NOVARTIS AG (CH) 2013-08-15 US disclosed
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof NOVARTIS AG (CH) 2013-08-15 US disclosed
US-8129394-B2 Heteroaryl-substituted imidazole compounds and uses thereof NOVARTIS AG (CH) 2012-03-06 US disclosed
US-8129394-B2 Heteroaryl-substituted imidazole compounds and uses thereof NOVARTIS AG (CH) 2012-03-06 US disclosed
US-8129394-B2 Heteroaryl-substituted imidazole compounds and uses thereof NOVARTIS AG (CH) 2012-03-06 US disclosed
US-20100003246-A1 Novel heterocyclic compounds and uses therof NOVARTIS AG (CH) 2010-01-07 US disclosed
US-20100003246-A1 Novel heterocyclic compounds and uses therof NOVARTIS AG (CH) 2010-01-07 US disclosed
US-20100003246-A1 Novel heterocyclic compounds and uses therof NOVARTIS AG (CH) 2010-01-07 US disclosed
WO-2009115572-A2 NOVEL HETEROCYCLIC COMPOUNDS AND USES THEROF NOVARTIS AG (CH) 2009-09-24 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 (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-20100003246-A1 Novel heterocyclic compounds and uses therof BRAF, ARAF, KRAS KDM4E 3041/4885PDGFRB 2417/4885PDGFRA 2951/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS KDM4E 2526/4885PDGFRB 2106/4885PDGFRA 2375/4885

“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.