SCHEMBL68644

SCHEMBL68644

COc1cc(-c2nc(C(C)(C)C)[nH]c2-c2ccnc(N)n2)cnc1N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BRAF P15056 13/20 0.48
MAPK13 O15264 1/20 0.42
RAF1 P04049 1/20 0.42
MAPK9 P45984 1/20 0.42
MAPK12 P53778 1/20 0.42
MAPK11 Q15759 1/20 0.42
MAPK14 Q16539 1/20 0.42
TGFBR1 P36897 1/20 0.41
MTOR P42345 1/20 0.41
CCNT1 O60563 3/20 0.38
CCNA2 P20248 3/20 0.38
CDK2 P24941 3/20 0.38
CDK9 P50750 3/20 0.38
CCNA1 P78396 1/20 0.38
CDK5 Q00535 1/20 0.38
CDK5R1 Q15078 1/20 0.38
KDM4E B2RXH2 1/20 0.37
ALDH1A1 P00352 1/20 0.37
RAB9A P51151 1/20 0.37
JAK2 O60674 1/20 0.37

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
SCHEMBL69128 0.92 TGFBR1 (0.41) BRAFMAPK14TGFBR1MTOR
SCHEMBL67756 0.88 BRAF (0.45) BRAFMAPK13RAF1MAPK9MAPK12
SCHEMBL67958 0.85 BRAF (0.48) BRAF
SCHEMBL69072 0.84 BRAF (0.47) BRAF
SCHEMBL67844 0.84 BRAF (0.53) BRAFMAPK13RAF1MAPK12MAPK11
SCHEMBL67330 0.84 BRAF (0.63) BRAF
SCHEMBL67331 0.84 BRAF (0.63) BRAF
SCHEMBL68483 0.83 BRAF (0.54) BRAF
SCHEMBL68488 0.83 BRAF (0.47) BRAF
SCHEMBL67957 0.82 BRAF (0.41) BRAFCDK2CDK5

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 10 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-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

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 BRAF 1/4885MAPK13 178/4885RAF1 4/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS BRAF 1/4885MAPK13 197/4885RAF1 2/4885

“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.