SCHEMBL6498320

SCHEMBL6498320

COc1ccc(CC(OC(C)C)C(=O)O)cc1CNC(=O)c1nc(-c2cccnc2)sc1C

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 13/20 0.45
PPARD Q03181 11/20 0.45
PPARG P37231 9/20 0.45
ALDH1A1 P00352 1/20 0.43
ADORA2A P29274 1/20 0.40
HCRTR1 O43613 1/20 0.40
HCRTR2 O43614 1/20 0.40
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
PKM P14618 1/20 0.39
HPGD P15428 1/20 0.39
CYP2C19 P33261 1/20 0.39
RECQL P46063 1/20 0.39
GALR3 O60755 1/20 0.38
NR2F2 P24468 1/20 0.38

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
SCHEMBL6504835 0.86 PPARG (0.43) PPARAPPARDPPARG
SCHEMBL6505065 0.86 PPARA (0.43) PPARAPPARDPPARG
SCHEMBL6528332 0.86 PPARA (0.43) PPARAPPARDPPARG
SCHEMBL6527212 0.86 PPARA (0.45) PPARAPPARDPPARG
SCHEMBL6498088 0.85 PPARA (0.47) PPARAPPARDPPARG
SCHEMBL6497351 0.85 POLB (0.43) PPARAPPARDPPARGALDH1A1HPGD
SCHEMBL6502624 0.85 PPARG (0.46) PPARAPPARDPPARG
SCHEMBL6502670 0.85 PPARA (0.42) PPARAPPARDPPARG
SCHEMBL5549055 0.85 PPARA (0.43) PPARAPPARDPPARG
SCHEMBL6498808 0.84 PPARA (0.44) PPARAPPARDPPARGHPGD

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-6884821-B1 Carboxylic acid derivatives and drugs containing the same EISAI CO., LTD. (JP) 2005-04-26 US disclosed
EP-1216980-A1 CARBOXYLIC ACID DERIVATIVES AND DRUGS CONTAINING THE SAME Eisai Co., Ltd. (JP) 2002-06-26 EP disclosed