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Sugi Predict / Compounds / SCHEMBL21032503

SCHEMBL21032503

SCHEMBL21032503

N#Cc1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4C#N)ccc2n3-c2cc(-c3ccncc3)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3ccc(-c4c(C#N)cc(C#N)cc4C#N)cc3c3cc(-c4c(C#N)cc(C#N)cc4C#N)ccc32)c(C#N)c1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ABCG2 Q9UNQ0 2/20 0.36
▸ CYP1A2 P05177 2/20 0.36
▸ CYP3A4 P08684 2/20 0.36
▸ CYP2C9 P11712 2/20 0.36
▸ USP2 O75604 1/20 0.36
▸ HPGD P15428 1/20 0.36
▸ CASP1 P29466 1/20 0.36
▸ AAK1 Q2M2I8 3/20 0.35
▸ GSK3B P49841 2/20 0.35
▸ MKNK1 Q9BUB5 2/20 0.35
▸ CHEK1 O14757 1/20 0.35
▸ BMP2K Q9NSY1 1/20 0.35
▸ CLK4 Q9HAZ1 2/20 0.35
▸ PRKACA P17612 1/20 0.35
▸ CDK8 P49336 1/20 0.35
▸ CLK2 P49760 1/20 0.35
▸ GSK3A P49840 1/20 0.35
▸ CDK9 P50750 1/20 0.35
▸ CDK5 Q00535 1/20 0.35
▸ PRKCQ Q04759 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
SCHEMBL21032501 0.92 CYP1A2 (0.40) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL21582864 0.91 CYP1A2 (0.33) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL21032502 0.91 ABCG2 (0.37) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL23347965 0.91 CYP1A2 (0.33) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL21032500 0.91 MAPK13 (0.40) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL23348022 0.91 CYP1A2 (0.33) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL21032845 0.91 CYP11B2 (0.42) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL21364871 0.90 ABCG2 (0.35) ABCG2CYP1A2CYP3A4CYP2C9CLK4
SCHEMBL22242934 0.90 CYP1A2 (0.36) ABCG2CYP1A2CYP3A4CYP2C9USP2
SCHEMBL23347904 0.89 CNR2 (0.34) ABCG2CYP1A2CYP3A4CYP2C9USP2

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
WO-2019101746-A1 ORGANIC MOLECULES FOR USE IN OPTOELECTRONIC DEVICES CYNORA GMBH (DE) 2019-05-31 — — WO disclosed