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SCHEMBL21582864

SCHEMBL21582864

N#Cc1cc(C#N)c(-c2ccc3c(c2)c2cc(-c4c(C#N)cc(C#N)cc4C#N)ccc2n3-c2cnccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccncc5-n5c6ccc(-c7c(C#N)cc(C#N)cc7C#N)cc6c6cc(-c7c(C#N)cc(C#N)cc7C#N)ccc65)c(-n5c6ccc(-c7c(C#N)cc(C#N)cc7C#N)cc6c6cc(-c7c(C#N)cc(C#N)cc7C#N)ccc65)c4)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 0.33

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 3/20 0.33
▸ CYP3A4 P08684 3/20 0.33
▸ CYP2C9 P11712 3/20 0.33
▸ USP2 O75604 2/20 0.33
▸ HPGD P15428 1/20 0.33
▸ CASP1 P29466 1/20 0.33
▸ MEN1 O00255 2/20 0.33
▸ ALDH1A1 P00352 2/20 0.33
▸ TSHR P16473 2/20 0.33
▸ KMT2A Q03164 2/20 0.33
▸ HSD17B10 Q99714 2/20 0.33
▸ CLK4 Q9HAZ1 2/20 0.33
▸ MAPK1 P28482 1/20 0.33
▸ NCOA3 Q9Y6Q9 1/20 0.32
▸ ABCG2 Q9UNQ0 6/20 0.32
▸ LMNA P02545 1/20 0.32
▸ CYP2D6 P10635 1/20 0.32
▸ CYP2C19 P33261 1/20 0.32
▸ ABCB1 P08183 3/20 0.31
▸ CYP11B1 P15538 2/20 0.31

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
SCHEMBL23347965 1.00 CYP1A2 (0.33) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL23347904 0.97 CNR2 (0.34) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL21582830 0.94 CYP11B1 (0.33) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL21582851 0.94 CYP11B1 (0.34) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL23348022 0.94 CYP1A2 (0.33) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL23347777 0.92 NCOA3 (0.35) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL21032845 0.92 CYP11B2 (0.42) CYP1A2CYP3A4CYP2C9USP2MEN1
SCHEMBL23347902 0.92 CYP11B2 (0.35) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL21032503 0.91 ABCG2 (0.36) CYP1A2CYP3A4CYP2C9USP2HPGD
SCHEMBL23347964 0.91 CYP1A2 (0.37) CYP1A2CYP3A4CYP2C9USP2HPGD

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-3575377-B1 ORGANIC MOLECULES FOR OPTOELECTRONIC DEVICES CYNORA GMBH (DE) 2021-03-17 — — EP disclosed
EP-3575377-A1 ORGANIC MOLECULES FOR OPTOELECTRONIC DEVICES CYNORA GMBH (DE) 2019-12-04 — — EP disclosed