SCHEMBL4512971

SCHEMBL4512971

CCN1C(=O)C(C)(C)c2cc3nc(-c4n[nH]c5ccc(C#N)cc45)[nH]c3cc21

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AURKA O14965 3/20 0.54
AURKB Q96GD4 3/20 0.54
MAP3K8 P41279 9/20 0.47
FLT3 P36888 3/20 0.42
CHEK1 O14757 2/20 0.42
KDR P35968 2/20 0.42
GSK3B P49841 2/20 0.42
SRC P12931 1/20 0.42
CDK2 P24941 1/20 0.42
ITK Q08881 1/20 0.40
PDPK1 O15530 3/20 0.36
LRRK2 Q5S007 2/20 0.36
FGFR1 P11362 2/20 0.36
CLK4 Q9HAZ1 2/20 0.36
ALK Q9UM73 2/20 0.35
SRPK1 Q96SB4 1/20 0.35
EML4 Q9HC35 1/20 0.35
DAPK3 O43293 1/20 0.35
JAK2 O60674 1/20 0.35
MAP4K4 O95819 1/20 0.35

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
SCHEMBL4887900 0.86 AURKA (0.56) AURKAAURKBMAP3K8FLT3CHEK1
SCHEMBL5189605 0.86 AURKA (0.56) AURKAAURKBMAP3K8FLT3CHEK1
SCHEMBL4507865 0.86 AURKB (0.56) AURKAAURKBMAP3K8FLT3CHEK1
SCHEMBL4888461 0.86 AURKA (0.56) AURKAAURKBMAP3K8FLT3CHEK1
SCHEMBL4914751 0.85 AURKA (0.59) AURKAAURKBMAP3K8FLT3CHEK1
SCHEMBL5189691 0.84 AURKA (0.54) AURKAAURKBMAP3K8FLT3CHEK1
SCHEMBL5954827 0.84 AURKA (0.54) AURKAAURKBFLT3CHEK1KDR
SCHEMBL4497871 0.84 AURKA (0.54) AURKAAURKBFLT3CHEK1KDR
SCHEMBL10699579 0.84 AURKA (0.57) AURKAAURKBFLT3CHEK1KDR
SCHEMBL4510836 0.83 AURKA (0.53) AURKAAURKBFLT3CHEK1KDR

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
JP-2008524151-A 2008-07-10 JP claimed
EP-1831224-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. Hoffmann-Roche AG (CH) 2007-09-12 EP claimed
US-20060142247-A1 Tricyclic heterocycles HOFFMANN-LA ROCHE INC. 2006-06-29 US claimed
WO-2006063841-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2006-06-22 WO claimed
US-20090291968-A1 SUBSTITUTED INDAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS GEORGES GUY 2009-11-26 US disclosed
EP-2001882-A1 SUBSTITUTED INDAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. Hoffmann-La Roche AG (CH) 2008-12-17 EP disclosed
WO-2007107346-A1 SUBSTITUTED INDAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2007-09-27 WO disclosed
EP-1831224-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. Hoffmann-Roche AG (CH) 2007-09-12 EP disclosed
US-20060142247-A1 Tricyclic heterocycles HOFFMANN-LA ROCHE INC. 2006-06-29 US disclosed
WO-2006063841-A2 TRYCYCLIC HETEROCYCLES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2006-06-22 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-20090291968-A1 SUBSTITUTED INDAZOLE DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS CYP3A43, CYP3A5, CYP3A7 AURKA 1558/4885AURKB 2087/4885MAP3K8 2346/4885
US-20060142247-A1 Tricyclic heterocycles CYP11B1, CYP11B2, CYP3A43 AURKA 2529/4885AURKB 2155/4885MAP3K8 3023/4885

“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.