SCHEMBL16995435

SCHEMBL16995435

COc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc(Cl)c(N[C@@H]2CCCC[C@H]2NC(C)=O)n1

nearest known ligand 0.68

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ PTK2 Q05397 6/20 0.68
▸ LRRK2 Q5S007 10/20 0.67
▸ AURKA O14965 1/20 0.56
▸ AURKB Q96GD4 1/20 0.56
▸ BRD4 O60885 2/20 0.55
▸ PLK1 P53350 1/20 0.55
▸ BRDT Q58F21 1/20 0.55
▸ ALK Q9UM73 1/20 0.51

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
SCHEMBL16995449 0.91 PTK2 (0.57) PTK2LRRK2AURKAAURKBBRD4
SCHEMBL12826703 0.91 LRRK2 (0.67) PTK2LRRK2AURKAAURKBBRD4
SCHEMBL12826573 0.90 AURKA (0.70) PTK2LRRK2AURKAAURKBBRD4
SCHEMBL12826742 0.89 LRRK2 (0.65) LRRK2
SCHEMBL12826705 0.89 LRRK2 (0.64) PTK2LRRK2AURKAAURKBBRD4
SCHEMBL12826445 0.88 LRRK2 (0.63) PTK2LRRK2AURKAAURKBBRD4
SCHEMBL12826702 0.87 LRRK2 (0.62) PTK2LRRK2AURKAAURKBBRD4
SCHEMBL12826576 0.87 LRRK2 (0.61) PTK2LRRK2AURKAAURKB
SCHEMBL12826701 0.86 LRRK2 (0.60) PTK2LRRK2ALK
SCHEMBL16995451 0.86 LRRK2 (0.69) LRRK2ALK

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2408752-B1 SUBSTITUTED PYRIMIDINES FOR THE TREATMENT OF CANCER BOEHRINGER INGELHEIM INT (DE) 2015-08-12 — — EP disclosed
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