SCHEMBL6563696

SCHEMBL6563696

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

nearest known ligand 0.37

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HPGD P15428 3/20 0.37
KDM4E B2RXH2 1/20 0.37
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
TSHR P16473 1/20 0.36
LMNA P02545 1/20 0.36
MAPT P10636 1/20 0.36
CRHBP P24387 1/20 0.36
CRHR2 Q13324 1/20 0.36
HSD11B1 P28845 1/20 0.36
GAA P10253 4/20 0.36
ALDH1A1 P00352 2/20 0.36
HCRTR1 O43613 1/20 0.36
LRRK2 Q5S007 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
NAMPT P43490 1/20 0.34
HRH3 Q9Y5N1 1/20 0.34

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
SCHEMBL6565512 0.89 GAA (0.40) HPGDMEN1KMT2AHSD11B1GAA
SCHEMBL6565856 0.86 IMPDH2 (0.38) HPGDKDM4EMEN1KMT2ATSHR
SCHEMBL6563261 0.80 HSD11B1 (0.38) HPGDMAPTHSD11B1GAAALDH1A1
SCHEMBL6565417 0.79 PTPN11 (0.36) HPGDHSD11B1GAAALDH1A1NAMPT
SCHEMBL6561970 0.78 GAA (0.49) HPGDLMNAHSD11B1GAAALDH1A1
SCHEMBL6563266 0.78 LRRK2 (0.42) HPGDMEN1KMT2AHSD11B1GAA
SCHEMBL6563410 0.77 GAA (0.40) HPGDMEN1KMT2ATSHRHSD11B1
SCHEMBL6565851 0.77 F2 (0.37) GAASMN1; SMN2
SCHEMBL6565424 0.77 ITGB3 (0.42) HSD11B1HCRTR1
SCHEMBL7806152 0.76 HRH3 (0.37) HSD11B1GAAALDH1A1L3MBTL1HRH3

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