SCHEMBL11852017

SCHEMBL11852017

COC(=O)CC1=C(C)Cc2cc(C#N)ccc21

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
NAMPT P43490 6/20 0.39
HTT P42858 1/20 0.38
EGLN1 Q9GZT9 2/20 0.36
CYP11B1 P15538 1/20 0.34
CYP11B2 P19099 1/20 0.34
NLRP3 Q96P20 2/20 0.34
CXCR5 P32302 1/20 0.34
HDAC1 Q13547 2/20 0.33
HDAC8 Q9BY41 2/20 0.33
HDAC6 Q9UBN7 2/20 0.33
MAOA P21397 1/20 0.33
MAOB P27338 1/20 0.33
EGLN2 Q96KS0 1/20 0.33
DRD2 P14416 1/20 0.33

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
SCHEMBL11848574 0.92 HTT (0.38) NAMPTHTTEGLN1CYP11B1CYP11B2
SCHEMBL6936226 0.82 METAP1 (0.40) HTT
SCHEMBL11663442 0.77 FFAR1 (0.40) NAMPTDRD2
SCHEMBL6938641 0.76 HSP90AB1 (0.41)
SCHEMBL6931403 0.75 HPGD (0.34) HTTHDAC1MAOAMAOB
SCHEMBL6933096 0.75 METAP1 (0.44)
SCHEMBL7789904 0.75 PPARG (0.35) HTT
SCHEMBL6936638 0.74 HSP90AB1 (0.36) HTTNLRP3
SCHEMBL4839414 0.71 HTT (0.44) HTTEGLN1EGLN2
SCHEMBL30088460 0.71 HTT (0.44) HTTEGLN1EGLN2

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-3956363-A Substituted indenyl acetic acids MERCK & CO., INC. (US) 1976-05-11 US disclosed