SCHEMBL21385271

SCHEMBL21385271

C=CC(=O)OC(CCCCC)c1c(C(=O)O)ccc(C(=O)O)c1C(=O)O

nearest known ligand 0.43

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SLC37A4 O43826 1/20 0.43
ALDH1A1 P00352 1/20 0.41
THRB P10828 5/20 0.39
THRA P10827 3/20 0.36
TSHR P16473 2/20 0.35
HPGD P15428 1/20 0.34
PPARA Q07869 3/20 0.34
PPARG P37231 1/20 0.34
KDM4E B2RXH2 1/20 0.33
MEN1 O00255 1/20 0.33
RECQL P46063 1/20 0.33
KMT2A Q03164 1/20 0.33
S1PR3 Q99500 1/20 0.32
PTPN11 Q06124 1/20 0.32
CA12 O43570 1/20 0.32
CA9 Q16790 1/20 0.32
PRSS1 P07477 1/20 0.32
PRSS2 P07478 1/20 0.32
PRSS3 P35030 1/20 0.32

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
SCHEMBL29159220 0.91 THRB (0.35) SLC37A4ALDH1A1THRBTHRATSHR
SCHEMBL28630491 0.88 ALDH1A1 (0.41) SLC37A4ALDH1A1THRBTHRATSHR
SCHEMBL10581579 0.86 TSHR (0.40) SLC37A4ALDH1A1THRBTHRATSHR
SCHEMBL10388566 0.83 TSHR (0.38) SLC37A4ALDH1A1THRBTHRATSHR
SCHEMBL9634895 0.78 THRB (0.31) SLC37A4THRB
SCHEMBL28181726 0.78 THRB (0.31) THRB
SCHEMBL9634865 0.77 THRB (0.36) ALDH1A1THRBTHRATSHRHPGD
SCHEMBL651280 0.77 THRB (0.46) ALDH1A1THRBTHRATSHRHPGD
SCHEMBL6267054 0.77 GABRP (0.31) ALDH1A1THRB
SCHEMBL5175650 0.76 HCAR2 (0.36) ALDH1A1TSHR

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
WO-2019181477-A1 HARD TISSUE REPAIR COMPOSITION AND HARD TISSUE REPAIR KIT 三井化学株式会社 2019-09-26 WO disclosed