SCHEMBL66717

SCHEMBL66717

COc1cc(-c2nc(C(C)(C)C)oc2-c2ccnc(NCC(C)C)c2)cnc1N

nearest known ligand 0.42

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
BRAF P15056 1/20 0.42
AAK1 Q2M2I8 8/20 0.40
MAPK14 Q16539 1/20 0.37
HRH4 Q9H3N8 5/20 0.35
PDE10A Q9Y233 1/20 0.35
CYP3A4 P08684 1/20 0.35
ATR Q13535 1/20 0.33
PIK3CA P42336 1/20 0.33
PIK3C3 Q8NEB9 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
SCHEMBL68326 0.84 BRAF (0.41) BRAFAAK1MAPK14PDE10ACYP3A4
SCHEMBL67732 0.70 BRAF (0.53) BRAFMAPK14HRH4PIK3CA
SCHEMBL84656 0.70 BRAF (0.53) BRAFAAK1HRH4PIK3CA
SCHEMBL68483 0.70 BRAF (0.54) BRAF
SCHEMBL68681 0.69 BRAF (0.55) BRAFAAK1MAPK14HRH4
SCHEMBL67196 0.65 ATR (0.49) MAPK14ATR
SCHEMBL67400 0.64 MAPK14 (0.54) MAPK14CYP3A4ATR
SCHEMBL67330 0.63 BRAF (0.63) BRAF
SCHEMBL67331 0.63 BRAF (0.63) BRAF
SCHEMBL67300 0.63 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 9 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-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 1/4885AAK1 718/4885MAPK14 484/4885
US-20130210818-A1 Novel Heterocyclic Compounds and Uses Thereof BRAF, RAF1, HRAS BRAF 1/4885AAK1 529/4885MAPK14 218/4885

“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.