SCHEMBL31098538

SCHEMBL31098538

NC(=O)OCc1cccc(CO)n1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 1/20 0.39
KCNH2 Q12809 1/20 0.39
GRIN2D O15399 1/20 0.38
GRIN3B O60391 1/20 0.38
GRIN1 Q05586 1/20 0.38
GRIN2A Q12879 1/20 0.38
GRIN2B Q13224 1/20 0.38
GRIN2C Q14957 1/20 0.38
GRIN3A Q8TCU5 1/20 0.38
NPSR1 Q6W5P4 2/20 0.37
ADORA2A P29274 3/20 0.36
PGK1 P00558 1/20 0.36
PGK2 P07205 1/20 0.36
CYP1A2 P05177 1/20 0.36
CYP2D6 P10635 1/20 0.36
PKM P14618 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
CCR1 P32246 1/20 0.35
LMNA P02545 3/20 0.35
MRGPRX4 Q96LA9 1/20 0.35

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
SCHEMBL9644596 1.00 HRH4 (0.39) HRH4KCNH2GRIN2DGRIN3BGRIN1
SCHEMBL15435135 0.82 HRH4 (0.34) HRH4KCNH2GRIN2DGRIN3BGRIN1
SCHEMBL6856814 0.82 ALDH1A1 (0.47) KCNH2NPSR1ADORA2APGK1PGK2
SCHEMBL6984472 0.82 ALDH1A1 (0.47) KCNH2NPSR1ADORA2APGK1PGK2
SCHEMBL29100661 0.81 ALDH1A1 (0.46) SMN1; SMN2LMNAMRGPRX4
SCHEMBL23355545 0.78 TOP2A (0.42) KCNH2NPSR1ADORA2ASMN1; SMN2LMNA
SCHEMBL29289942 0.78 TERT (0.39) NPSR1CYP1A2CYP2D6PKMSMN1; SMN2
SCHEMBL28519573 0.78 BACE1 (0.37) HRH4KCNH2GRIN2DGRIN3BGRIN1
SCHEMBL15856232 0.77 KCNH2 (0.44) HRH4KCNH2GRIN2DGRIN3BGRIN1
SCHEMBL28520098 0.77 ADORA2A (0.41) NPSR1ADORA2ACYP1A2CYP2D6PKM

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-113563245-B Substituted pyrrolidines and their use in medicine 广东东阳光药业股份有限公司 2024-10-15 CN disclosed