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Sugi Predict / Compounds / SCHEMBL2944645

SCHEMBL2944645

SCHEMBL2944645

COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCC(C(=O)OC(=O)C5CCN(c6ccc(Nc7nc(Nc8cc9c(cc8OC)CCN(CC(=O)N(C)C)CC9)ncc7Cl)c(-n7cccn7)c6)CC5)CC4)cc3-n3cccn3)n1)CCN(CC(=O)N(C)C)CC2

nearest known ligand 0.66

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ ALK Q9UM73 17/20 0.66
▸ INSR P06213 9/20 0.66
▸ KCNH2 Q12809 2/20 0.66
▸ CYP3A4 P08684 1/20 0.66
▸ CYP2C9 P11712 1/20 0.66
▸ CYP2C19 P33261 1/20 0.66
▸ IGF1R P08069 2/20 0.49
▸ EGFR P00533 2/20 0.46
▸ ZAP70 P43403 1/20 0.45

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
SCHEMBL2944644 0.95 ALK (0.67) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL886298 0.95 ALK (0.67) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL16966193 0.92 ALK (0.66) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL886814 0.91 ALK (0.81) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL886595 0.88 ALK (0.79) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL885870 0.88 ALK (0.70) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL886021 0.87 ALK (0.79) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL2062478 0.81 ALK (0.86) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL886174 0.80 ALK (1.00) ALKINSRKCNH2CYP3A4CYP2C9
SCHEMBL885993 0.80 ALK (0.79) ALKINSRKCNH2CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2222647-A1 FUSED BICYCLIC DERIVATIVES OF 2,4-DIAMINOPYRIMIDINE AS ALK AND C-MET INHIBITORS Cephalon, Inc. (US) 2010-09-01 — — EP disclosed
WO-2008051547-A1 FUSED BICYCLIC DERIVATIVES OF 2,4-DIAMINOPYRIMIDINE AS ALK AND C-MET INHIBITORS CEPHALON, INC. (US) 2008-05-02 — — WO disclosed