SCHEMBL5514564

SCHEMBL5514564

CC(C)c1nc(-c2ccccc2)c(CC(=O)O)s1

nearest known ligand 0.72

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 19/20 0.72
KDM4E B2RXH2 2/20 0.64
POLB P06746 1/20 0.64
CYP1A2 P05177 2/20 0.62
PTGDR Q13258 1/20 0.61
GAA P10253 1/20 0.57
MAPT P10636 1/20 0.57
SMN1; SMN2 Q16637 1/20 0.57
ALDH1A1 P00352 1/20 0.56
CYP2C9 P11712 1/20 0.56
HPGD P15428 1/20 0.56
CYP2C19 P33261 1/20 0.56

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
SCHEMBL5056681 0.84 PTGDR2 (1.00) PTGDR2PTGDR
SCHEMBL5544242 0.80 PTGDR2 (0.76) PTGDR2KDM4EPOLBCYP1A2GAA
SCHEMBL14190870 0.80 PTGDR2 (0.84) PTGDR2KDM4EPOLBPTGDR
SCHEMBL18456842 0.79 PTGDR2 (0.46) PTGDR2KDM4EPOLBMAPTALDH1A1
SCHEMBL4497493 0.78 PTGDR2 (1.00) PTGDR2KDM4EPOLBCYP1A2MAPT
SCHEMBL11872214 0.77 CYP1A2 (1.00) PTGDR2KDM4EPOLBCYP1A2GAA
SCHEMBL9478688 0.77 PTGDR2 (0.64) PTGDR2KDM4EPOLBCYP1A2GAA
SCHEMBL5514684 0.77 KDM4E (0.49) PTGDR2KDM4EPOLBCYP1A2GAA
SCHEMBL5056677 0.76 PTGDR2 (1.00) PTGDR2PTGDR
SCHEMBL5054962 0.76 PTGDR2 (1.00) PTGDR2PTGDR

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
US-8367666-B2 3-carbamoyl-2-pyridone derivatives SHIONOGI & CO., LTD. (JP) 2013-02-05 US disclosed
US-8367666-B2 3-carbamoyl-2-pyridone derivatives SHIONOGI & CO., LTD. (JP) 2013-02-05 US disclosed
US-8178681-B2 methyl 3-methyl-2-{[2-oxo-1-(2-oxo-ethyl)-1,2,5,6,7,8,9,10-octahydro-cycloocta[b]pyridine-3-carbonyl]-amino}-butyrate; cannabinoid receptor agonist; antiinflammatory agent, immunostimulant, analgesic; atopic dermatitis; excellent in photostability, and have excellent transdermal and oral absorbency SHIONOGI & CO., LTD. (JP) 2012-05-15 US disclosed