Benzonitrile

Benzonitrile

SCHEMBL9638199

CC1SC(=O)NN=C1c1ccc2c(c1)CCCN2C(=N)c1ccccc1.N#Cc1ccccc1

nearest known ligand 0.58

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Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PDE3B Q13370 8/20 0.58
PDE3A Q14432 8/20 0.58
KCNH2 Q12809 1/20 0.54
PDE4A P27815 5/20 0.38
PDE4B Q07343 5/20 0.38
PDE4C Q08493 5/20 0.38
PDE4D Q08499 5/20 0.38
USP30 Q70CQ3 3/20 0.37
ALDH1A1 P00352 1/20 0.34
CYP11B1 P15538 2/20 0.34
CYP11B2 P19099 2/20 0.34
RAB9A P51151 1/20 0.33
UCHL1 P09936 1/20 0.33
FBP1 P09467 1/20 0.32
PDK1 Q15118 1/20 0.32
PDK2 Q15119 1/20 0.32
PDK3 Q15120 1/20 0.32
PDK4 Q16654 1/20 0.32

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
SCHEMBL9672059 0.94 PDE3B (0.64) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL9639220 0.88 KCNH2 (0.59) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL9638230 0.85 PDE3B (0.64) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL9671568 0.82 KCNH2 (0.64) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL9671562 0.82 KCNH2 (0.64) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL9639237 0.80 KCNH2 (0.59) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL9529826 0.80 PDE3B (0.70) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL9675458 0.79 PDE3B (0.72) PDE3BPDE3AKCNH2PDE4APDE4B
SCHEMBL6792537 0.75 PDE3B (0.67) PDE3BPDE3AKCNH2ALDH1A1CYP11B2
SCHEMBL9039084 0.75 PDE3B (0.61) PDE3BPDE3AKCNH2PDE4APDE4B

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
US-5137885-A THIADIAZINONES MERCK PATENT GESELLSCHAFT MIT BESCHRAENKTER HAFTUNG (DE) 1992-08-11 US disclosed