SCHEMBL68326

SCHEMBL68326

COc1cc(-c2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccnc(NCC(C)C)c2)cnc1N

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
BRAF P15056 1/20 0.41
MAPK14 Q16539 6/20 0.38
AAK1 Q2M2I8 3/20 0.36
CYP3A4 P08684 2/20 0.35
PDE10A Q9Y233 1/20 0.35
ATR Q13535 1/20 0.34
LCLAT1 Q6UWP7 1/20 0.34
BTK Q06187 2/20 0.33
TEC P42680 1/20 0.33
TXK P42681 1/20 0.33
BMX P51813 1/20 0.33
ALOX5AP P20292 1/20 0.33
FEN1 P39748 1/20 0.33

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
SCHEMBL84656 0.87 BRAF (0.53) BRAFAAK1ALOX5APFEN1
SCHEMBL66717 0.84 BRAF (0.42) BRAFMAPK14AAK1CYP3A4PDE10A
SCHEMBL67732 0.77 BRAF (0.53) BRAFMAPK14
SCHEMBL66924 0.77 BRAF (0.49) BRAF
SCHEMBL69917 0.77 BRAF (0.47) BRAF
SCHEMBL69916 0.77 BRAF (0.47) BRAF
SCHEMBL67400 0.74 MAPK14 (0.54) MAPK14CYP3A4ATR
SCHEMBL67471 0.73 BRAF (0.39) BRAFMAPK14AAK1ATRALOX5AP
SCHEMBL67196 0.72 ATR (0.49) MAPK14ATR
SCHEMBL67300 0.70 ATR (0.49) MAPK14ATR

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 11 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
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 BRAF 1/4885MAPK14 484/4885AAK1 718/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS BRAF 1/4885MAPK14 218/4885AAK1 529/4885

“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.