SCHEMBL31607014

SCHEMBL31607014

O=[N+]([O-])CC1COc2ccccc21

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PSMB5 P28074 5/20 0.42
MAOB P27338 2/20 0.39
LTB4R Q15722 1/20 0.39
LTB4R2 Q9NPC1 1/20 0.39
HTR2C P28335 1/20 0.39
KCNH2 Q12809 1/20 0.39
PPARG P37231 4/20 0.37
PPARD Q03181 4/20 0.37
PSMB8 P28062 1/20 0.37
DRD2 P14416 1/20 0.36
DRD3 P35462 1/20 0.36
HTR2B P41595 1/20 0.35
CYP19A1 P11511 1/20 0.35
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
FFAR1 O14842 2/20 0.34
PPARA Q07869 1/20 0.34

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
SCHEMBL29960556 0.76 LTB4R (0.34) PSMB5LTB4RLTB4R2PPARGPPARD
SCHEMBL19574896 0.73 LTB4R (0.44) PSMB5MAOBLTB4RLTB4R2HTR2C
SCHEMBL28031588 0.73 DRD2 (0.44) PSMB5MAOBLTB4RLTB4R2HTR2C
SCHEMBL506552 0.73 CYP2D6 (0.47) PSMB5MAOBLTB4RLTB4R2HTR2C
SCHEMBL2316931 0.73 LTB4R (0.47) PSMB5MAOBLTB4RLTB4R2HTR2C
SCHEMBL6099078 0.73 LTB4R (0.47) PSMB5MAOBLTB4RLTB4R2HTR2C
SCHEMBL2688677 0.73 LTB4R (0.44) PSMB5MAOBLTB4RLTB4R2HTR2C
SCHEMBL2316932 0.73 LTB4R (0.47) PSMB5MAOBLTB4RLTB4R2HTR2C
SCHEMBL203850 0.72 PPARG (0.62) PSMB5PPARGPPARDFFAR1PPARA
SCHEMBL29138532 0.72 PPARG (0.42) PSMB5MAOBLTB4RLTB4R2HTR2C

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-120081812-A 3-Nitromethyl-2, 3-dihydrobenzofuran derivative with antibacterial activity, synthesis method and application 陕西科技大学 2025-06-03 CN claimed
CN-120081812-A 3-Nitromethyl-2, 3-dihydrobenzofuran derivative with antibacterial activity, synthesis method and application 陕西科技大学 2025-06-03 CN disclosed