SCHEMBL28037643

SCHEMBL28037643

CC(=O)OC(C)Oc1ccc(C#N)cc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
MAPT P10636 2/20 0.47
ALDH1A1 P00352 1/20 0.47
MMP2 P08253 4/20 0.43
MMP3 P08254 2/20 0.43
PARP15 Q460N3 1/20 0.42
PARP10 Q53GL7 1/20 0.42
PARP2 Q9UGN5 1/20 0.42
TSHR P16473 1/20 0.42
RAB9A P51151 2/20 0.41
KDM4E B2RXH2 1/20 0.41
MEN1 O00255 1/20 0.41
LMNA P02545 1/20 0.41
POLB P06746 1/20 0.41
PKM P14618 1/20 0.41
MAPK1 P28482 1/20 0.41
KMT2A Q03164 1/20 0.41
IL18 Q14116 1/20 0.41
ESR1 P03372 1/20 0.40

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
SCHEMBL10063720 0.86 POLB (0.46) GAAMAPTALDH1A1PARP10TSHR
SCHEMBL4299441 0.80 MGLL (0.47) GAASMN1; SMN2ALDH1A1MMP2MMP3
SCHEMBL9658504 0.79 TAS1R3 (0.53) SMN1; SMN2MAPTALDH1A1PARP10PARP2
SCHEMBL13763456 0.79 LMNA (0.53) MAPTALDH1A1PARP10TSHRMEN1
SCHEMBL9260198 0.78 MMP2 (0.49) GAASMN1; SMN2MAPTALDH1A1MMP2
SCHEMBL9251385 0.78 MMP2 (0.49) GAASMN1; SMN2MAPTALDH1A1MMP2
SCHEMBL4104288 0.77 MAPT (0.51) GAASMN1; SMN2MAPTALDH1A1MMP2
SCHEMBL4763620 0.77 LDHA (0.52) GAASMN1; SMN2MAPTALDH1A1PARP10
SCHEMBL28492939 0.77 CYP1A2 (0.46) GAASMN1; SMN2MAPTTSHRMEN1
SCHEMBL28045207 0.77 CYP19A1 (0.42) GAASMN1; SMN2ALDH1A1PARP10TSHR

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-105051037-A Sphingosine-1-phosphate receptor agonists, method for the preparation thereof and pharmaceutical compositions comprising the same as active agent LG LIFE SCIENCES LTD 2015-11-11 CN disclosed