SCHEMBL9090502

SCHEMBL9090502

CC(C)(O)C#Cc1nc2ccccc2nc1C#CC(C)(C)O

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TNIK Q9UKE5 6/20 0.40
ASIC3 Q9UHC3 1/20 0.39
MAPT P10636 4/20 0.39
CNR1 P21554 1/20 0.39
CNR2 P34972 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.35
PGK1 P00558 1/20 0.35
MGLL Q99685 1/20 0.34
NQO2 P16083 1/20 0.34
ALDH1A1 P00352 3/20 0.34
KDM4E B2RXH2 2/20 0.34
CYP1A2 P05177 2/20 0.34
MAP3K14 Q99558 2/20 0.33
GAA P10253 1/20 0.33
HPGD P15428 1/20 0.33
HSD17B10 Q99714 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
TDP1 Q9NUW8 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
SCHEMBL15877633 0.76 GRM5 (0.53) TNIKASIC3MAPTKDM4ECYP1A2
SCHEMBL11269556 0.71 ASIC3 (0.44) ASIC3L3MBTL1PGK1ALDH1A1KDM4E
SCHEMBL487465 0.70 MAPT (0.56) TNIKASIC3MAPTL3MBTL1ALDH1A1
SCHEMBL18561130 0.67 MAPT (0.53) ASIC3MAPTL3MBTL1ALDH1A1
SCHEMBL16256042 0.67 TTBK1 (0.36) ASIC3L3MBTL1PGK1
SCHEMBL1201922 0.67 GRM5 (0.49) MAPTL3MBTL1ALDH1A1CYP1A2HPGD
SCHEMBL12391039 0.66 ASIC3 (0.50) ASIC3MAPTL3MBTL1ALDH1A1MAP3K14
SCHEMBL4863464 0.65 CYP2A6 (0.50) CYP1A2
SCHEMBL737111 0.65 CHAT (0.46) ASIC3MAPTALDH1A1KDM4ECYP1A2
SCHEMBL21751179 0.65 ASIC3 (0.43) TNIKASIC3L3MBTL1CYP1A2

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
US-5583227-A INHIBIT SECRETION OF GASTRIC ACID MOCHIDA PHARMACEUTICAL CO. LTD. (JP) 1996-12-10 US disclosed
EP-0685468-A1 Pyrazine and quinoxaline derivatives and their use as anti-ulcer agents Mochida Pharmaceutical Co., Ltd. (JP) 1995-12-06 EP disclosed