SCHEMBL13409372

SCHEMBL13409372

[C-]#[N+]c1cc2ccccc2c(OC(C)C)n1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BTK Q06187 2/20 0.48
MAPT P10636 4/20 0.40
ATM Q13315 3/20 0.40
TSHR P16473 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
TLR8 Q9NR97 1/20 0.36
CYP1A2 P05177 2/20 0.35
CYP2C9 P11712 1/20 0.35
CYP2C19 P33261 1/20 0.35
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35
GABRP O00591 1/20 0.33
GABRD O14764 1/20 0.33
GABRA1 P14867 1/20 0.33
GABRB1 P18505 1/20 0.33
GABRG2 P18507 1/20 0.33
GABRB3 P28472 1/20 0.33
GABRA5 P31644 1/20 0.33
GABRA3 P34903 1/20 0.33
GABRA2 P47869 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
SCHEMBL13409328 0.77 BTK (0.51) BTKMAPTATMTSHRL3MBTL1
SCHEMBL4267384 0.77 BTK (0.52) BTKMAPTATMTSHRL3MBTL1
SCHEMBL13409325 0.77 BTK (0.52) BTKMAPTATMTSHRL3MBTL1
SCHEMBL13409332 0.76 BTK (0.51) BTKMAPTATMTSHRL3MBTL1
SCHEMBL13409319 0.74 BTK (0.50) BTKMAPTATMTSHRL3MBTL1
SCHEMBL13409327 0.73 BTK (0.59) BTKMAPTATMTSHRL3MBTL1
SCHEMBL30744851 0.71 BTK (0.50) BTKMAPTATMTSHRL3MBTL1
SCHEMBL17580818 0.71 BTK (0.50) BTKMAPTATMTSHRL3MBTL1
SCHEMBL8143565 0.71 BTK (0.47) BTKMAPTATMTSHRL3MBTL1
SCHEMBL13379454 0.70 ALDH1A1 (0.34) MAPTCYP1A2CYP2C9CYP2C19KDM4E

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-7705146-B2 Hepatitis C inhibitor peptide analogs BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-04-27 US disclosed