SCHEMBL25948339

SCHEMBL25948339

O=C(NCCNCCCc1ccccc1)c1cccnc1

nearest known ligand 0.85

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 3/20 0.85
RAB9A P51151 5/20 0.76
NPC1 O15118 4/20 0.76
SMN1; SMN2 Q16637 3/20 0.76
KMT2A Q03164 3/20 0.76
MEN1 O00255 2/20 0.76
MAPT P10636 1/20 0.60
PTAFR P25105 2/20 0.58
CYP2C9 P11712 1/20 0.57
CYP2C19 P33261 1/20 0.57
LMNA P02545 1/20 0.57
POLB P06746 1/20 0.57
ALDH1A1 P00352 1/20 0.56
GAA P10253 1/20 0.56
THRB P10828 1/20 0.54

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
SCHEMBL4182430 0.92 EPHX2 (1.00) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
SCHEMBL5553310 0.88 EPHX2 (0.92) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
SCHEMBL30969954 0.86 RAB9A (1.00) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
SCHEMBL2129716 0.86 RAB9A (1.00) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
SCHEMBL9309245 0.85 NPC1 (0.72) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
SCHEMBL25951684 0.84 EPHX2 (0.60) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
SCHEMBL25948343 0.83 HDAC3 (0.67) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
SCHEMBL25328235 0.82 THRB (0.77) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
Hydrochloric Acid SCHEMBL25329689 0.81 EPHX2 (0.65) EPHX2RAB9ANPC1SMN1; SMN2KMT2A
Hydrochloric Acid SCHEMBL30556139 0.81 EPHX2 (0.65) EPHX2RAB9ANPC1SMN1; SMN2KMT2A

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-2023147161-A2 NICOTINATE AND NICOTINAMIDE RIBOSIDE-BASED COMPOUNDS AND DERIVATIVES THEREOF New Frontier Bio, Inc. (US) 2023-08-03 WO disclosed