SCHEMBL6546778

SCHEMBL6546778

CCC(=O)Nc1nc(-c2ccc(CC)cc2)c(-c2cc[n+]([O-])cc2)s1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RORC P51449 7/20 0.53
XIAP P98170 3/20 0.48
MAPT P10636 5/20 0.46
ALDH1A1 P00352 4/20 0.46
LMNA P02545 3/20 0.46
KDM4E B2RXH2 2/20 0.46
GAA P10253 1/20 0.46
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
PTGS2 P35354 1/20 0.41
CSNK2A2 P19784 1/20 0.41
CSNK2B P67870 1/20 0.41
CSNK2A1 P68400 1/20 0.41
ADORA2A P29274 1/20 0.41
ADORA1 P30542 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
RECQL P46063 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
THRB P10828 1/20 0.41
HTT P42858 1/20 0.41

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
SCHEMBL6546346 0.90 MAPT (0.59) RORCXIAPMAPTALDH1A1LMNA
SCHEMBL6545809 0.89 MAPT (0.62) RORCMAPTALDH1A1LMNAKDM4E
SCHEMBL6546391 0.88 RORC (0.45) RORCXIAPMAPTALDH1A1LMNA
SCHEMBL6545768 0.87 RORC (0.45) RORCXIAPMAPTALDH1A1LMNA
SCHEMBL6546414 0.86 ALDH1A1 (0.56) RORCXIAPMAPTALDH1A1LMNA
SCHEMBL6546557 0.85 ADORA3 (0.49) RORCXIAPMAPTALDH1A1LMNA
SCHEMBL6545445 0.81 MAPT (0.60) MAPTALDH1A1LMNAKDM4EGAA
SCHEMBL6546424 0.80 ALDH1A1 (0.47) RORCXIAPMAPTALDH1A1LMNA
SCHEMBL2753574 0.79 RORC (0.65) RORCXIAPMAPTALDH1A1LMNA
SCHEMBL6546041 0.79 ALDH1A1 (0.47) RORCXIAPMAPTALDH1A1LMNA

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1027050-B1 1,3-THIAZOLES AS ADENOSINE A3 RECEPTOR ANTAGONISTS FOR THE TREATMENT OF ALLERGY, ASTHMA AND DIABETES TAKEDA CHEMICAL INDUSTRIES LTD (JP) 2004-01-14 EP disclosed
US-6620825-B1 1,3-Azole compound substituted by pyridyl; administering as antiasthmatic, antiinflammatory or antiallergen agents TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 2003-09-16 US disclosed
US-6436966-B1 Adenosine A3 receptor antagonists TAKEDA CHEMICAL IND., LTD. (JP) 2002-08-20 US disclosed