SCHEMBL68735

SCHEMBL68735

COc1cc(-c2nc(C3=CCNCC3)[nH]c2-c2ccncc2)cnc1N

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALK Q9UM73 5/20 0.45
TGFBR1 P36897 1/20 0.42
ACVR1 Q04771 1/20 0.42
KCNH2 Q12809 1/20 0.42
QDPR P09417 1/20 0.41
CCNT1 O60563 8/20 0.41
CDK9 P50750 8/20 0.41
MAPK13 O15264 3/20 0.40
MAPK12 P53778 3/20 0.40
MAPK11 Q15759 3/20 0.40
MAPK14 Q16539 3/20 0.40
RAF1 P04049 2/20 0.40
TLR9 Q9NR96 1/20 0.40
TLR7 Q9NYK1 1/20 0.40
ALOX5 P09917 1/20 0.39
GCGR P47871 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
SCHEMBL69079 0.87 PDGFRB (0.45) MAPK13MAPK12MAPK11MAPK14RAF1
SCHEMBL66641 0.86 PDGFRB (0.42) MAPK13MAPK12MAPK11MAPK14RAF1
SCHEMBL68725 0.84 MAPK14 (0.43) CCNT1CDK9MAPK13MAPK12MAPK11
SCHEMBL67449 0.81 MAPK14 (0.61) MAPK13MAPK12MAPK11MAPK14RAF1
SCHEMBL68659 0.79 MAPK13 (0.52) MAPK13MAPK12MAPK11MAPK14RAF1
SCHEMBL67192 0.79 MAPK11 (0.64) TGFBR1MAPK13MAPK12MAPK11MAPK14
SCHEMBL66226 0.77 MAPK14 (0.57) MAPK13MAPK12MAPK11MAPK14RAF1
SCHEMBL67025 0.77 MAPK13 (0.61) MAPK13MAPK12MAPK11MAPK14RAF1
SCHEMBL67076 0.77 KDM4E (0.52) MAPK13MAPK12MAPK11MAPK14RAF1
SCHEMBL67843 0.77 MAPK14 (0.41) MAPK13MAPK12MAPK11MAPK14RAF1

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 ALK 386/4885TGFBR1 4497/4885ACVR1 3334/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS ALK 640/4885TGFBR1 4502/4885ACVR1 2882/4885

“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.