SCHEMBL7758367

SCHEMBL7758367

C=CC(C#N)c1cc(C)ccc1S(=O)(=O)O

nearest known ligand 0.31

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.31
KDM4E B2RXH2 1/20 0.31
MEN1 O00255 1/20 0.31
ALDH1A1 P00352 1/20 0.31
POLB P06746 1/20 0.31
MAPT P10636 1/20 0.31
RECQL P46063 1/20 0.31
CASP6 P55212 1/20 0.31
KMT2A Q03164 1/20 0.31
ELAVL1 Q15717 1/20 0.31
TDP1 Q9NUW8 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
HSD17B10 Q99714 1/20 0.30

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
SCHEMBL5412418 0.79 GAA (0.36) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL22769623 0.79 ALDH1A1 (0.33) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL9243134 0.78 MAPT (0.35) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL10844132 0.78 MAOA (0.33) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL28928745 0.75 GAA (0.33) GAAKDM4EMEN1ALDH1A1POLB
Water SCHEMBL11279317 0.75 ALDH1A1 (0.36) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL7597926 0.73 ATM (0.39) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL9101570 0.73 LMNA (0.38) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL531432 0.73 LMNA (0.47) GAAKDM4EMEN1ALDH1A1POLB
SCHEMBL30666645 0.73 LMNA (0.38) GAAKDM4EMEN1ALDH1A1POLB

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-1084123-A1 NOVEL ASYMMETRICALLY SUBSTITUTED XANTHINE DERIVATIVES, METHOD FOR PRODUCING THEM AND THEIR USE AS MEDICAMENTS WITH AN ADENOSINE-ANTAGONISTIC EFFECT Boehringer Ingelheim Pharma KG (DE) 2001-03-21 EP disclosed
WO-1999054331-A1 NOVEL ASYMMETRICALLY SUBSTITUTED XANTHINE DERIVATIVES, METHOD FOR PRODUCING THEM AND THEIR USE AS MEDICAMENTS WITH AN ADENOSINE-ANTAGONISTIC EFFECT BOEHRINGER INGELHEIM PHARMA KG (DE) 1999-10-28 WO disclosed