SCHEMBL6565856

SCHEMBL6565856

COc1cc(NCC#Cc2ccc(C(=O)N3CCCC3C)c(C)c2)ccc1C#N

nearest known ligand 0.38

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
IMPDH2 P12268 1/20 0.38
HPGD P15428 2/20 0.37
KDM4E B2RXH2 1/20 0.37
IDH1 O75874 4/20 0.37
KCNK3 O14649 3/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
TSHR P16473 1/20 0.36
HSD11B1 P28845 1/20 0.36
FASN P49327 1/20 0.36
AR P10275 1/20 0.36
ALDH1A1 P00352 2/20 0.36
GAA P10253 1/20 0.36
EGLN2 Q96KS0 1/20 0.35
DPP4 P27487 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
SCHEMBL6563696 0.86 HPGD (0.37) HPGDKDM4EMEN1KMT2ATSHR
SCHEMBL6565512 0.80 GAA (0.40) HPGDMEN1KMT2AHSD11B1ALDH1A1
SCHEMBL6565417 0.76 PTPN11 (0.36) HPGDKCNK3HSD11B1ALDH1A1GAA
SCHEMBL6563266 0.74 LRRK2 (0.42) HPGDMEN1KMT2AHSD11B1ALDH1A1
SCHEMBL7806152 0.73 HRH3 (0.37) HSD11B1ALDH1A1GAA
SCHEMBL6563261 0.72 HSD11B1 (0.38) HPGDHSD11B1ALDH1A1GAA
SCHEMBL6563410 0.70 GAA (0.40) HPGDMEN1KMT2ATSHRHSD11B1
SCHEMBL5885749 0.70 ACACB (0.48) TSHRALDH1A1
SCHEMBL6563591 0.69 LRRK2 (0.39) HPGDMEN1KMT2AHSD11B1ALDH1A1
SCHEMBL6565356 0.69 GAA (0.42) HPGDMEN1KMT2AHSD11B1ALDH1A1

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-1140802-B1 SUBSTITUTED ARYL AND HETEROARYL DERIVATIVES, THEIR PRODUCTION AND THEIR USE AS MEDICINES BOEHRINGER INGELHEIM PHARMA (DE) 2004-03-17 EP disclosed
US-6479524-B1 TO PROLONG THE THROMBIN TIME BOEHRINGER INGELHEIM PHARMA KG (DE) 2002-11-12 US disclosed