SCHEMBL28326331

SCHEMBL28326331

C=CCOC(=O)C(C)C1CCCCC1.CCCCC(O)C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
GPR84 Q9NQS5 3/20 0.41
FFAR1 O14842 1/20 0.41
ALDH1A1 P00352 2/20 0.38
GAA P10253 1/20 0.38
NPSR1 Q6W5P4 1/20 0.38
TSHR P16473 3/20 0.37
CTSK P43235 2/20 0.34
CTSL P07711 1/20 0.34
CTSB P07858 1/20 0.34
REN P00797 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
CASP1 P29466 1/20 0.32
SIGMAR1 Q99720 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
SCHEMBL296011 0.83 ALDH1A1 (0.47) ALDH1A1GAANPSR1TSHRTDP1
SCHEMBL3917383 0.83 ALDH1A1 (0.47) ALDH1A1GAANPSR1TSHRTDP1
Acetic Acid SCHEMBL27819914 0.81 ALDH1A1 (0.43) ALDH1A1GAANPSR1TSHRTDP1
Allyl Hexanoate SCHEMBL28211386 0.80 TSHR (0.62) ALDH1A1GAANPSR1TSHR
SCHEMBL872846 0.78 ALDH1A1 (0.44) ALDH1A1GAANPSR1TSHRCTSK
SCHEMBL28080269 0.75 GPR84 (0.56) GPR84FFAR1ALDH1A1TSHRTDP1
SCHEMBL1685294 0.75 TSHR (0.51) GPR84FFAR1TSHRTDP1
SCHEMBL29446929 0.74 ALDH1A1 (0.39) ALDH1A1GAANPSR1CTSKCTSL
SCHEMBL872973 0.73 TSHR (0.48) ALDH1A1GAANPSR1TSHR
SCHEMBL9845989 0.72 TSHR (0.43) ALDH1A1NPSR1TSHR

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
CN-110352011-A Change or enhance the flavor of food and beverage product 泰特&莱尔组分美国公司 2019-10-18 CN disclosed