SCHEMBL21747451

SCHEMBL21747451

O=C(O)N1CCN(Cc2ccc3cc(-c4ccccc4[N+](=O)[O-])oc3c2)CC1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.49
PKM P14618 2/20 0.49
LMNA P02545 1/20 0.48
HTT P42858 1/20 0.48
MAPT P10636 3/20 0.47
MAPK1 P28482 3/20 0.47
L3MBTL1 Q9Y468 3/20 0.46
KDM4E B2RXH2 3/20 0.46
NPC1 O15118 2/20 0.46
RAB9A P51151 2/20 0.46
SMN1; SMN2 Q16637 2/20 0.46
MEN1 O00255 1/20 0.46
APAF1 O14727 1/20 0.46
GAA P10253 1/20 0.46
KMT2A Q03164 1/20 0.46
DRD4 P21917 2/20 0.46
S1PR1 P21453 1/20 0.46
S1PR3 Q99500 1/20 0.46
TDP1 Q9NUW8 1/20 0.45
BLM P54132 1/20 0.44

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
SCHEMBL30468244 0.86 ALDH1A1 (0.45) ALDH1A1PKMLMNAHTTMAPT
SCHEMBL21747449 0.84 DRD4 (0.49) NPC1DRD4S1PR1S1PR3DRD2
SCHEMBL21747467 0.82 ALDH1A1 (0.44) ALDH1A1LMNAMAPTMAPK1L3MBTL1
SCHEMBL20541643 0.82 ALDH1A1 (0.46) ALDH1A1LMNAMAPTL3MBTL1KDM4E
SCHEMBL21747463 0.81 S1PR1 (0.47) ALDH1A1PKMLMNAHTTMAPT
SCHEMBL20541846 0.81 ALDH1A1 (0.50) ALDH1A1LMNAMAPTMAPK1L3MBTL1
SCHEMBL21747470 0.80 FAAH (0.47) DRD4S1PR1S1PR3DRD2
SCHEMBL20542002 0.79 MCHR1 (0.45) ALDH1A1RAB9ASMN1; SMN2MEN1KMT2A
SCHEMBL20541900 0.78 FAAH (0.50) NPC1RAB9ASMN1; SMN2DRD4S1PR1
SCHEMBL20541620 0.77 S1PR1 (0.45) ALDH1A1LMNAMAPTMAPK1KDM4E

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
EP-3613735-B1 NOVEL SIRT 1 ACTIVATOR AND MEDICINAL USE THEREOF NAT UNIV PUSAN IND UNIV COOP FOUND (KR) 2023-04-12 EP disclosed
EP-3613735-A1 NOVEL SIRT 1 ACTIVATOR AND MEDICINAL USE THEREOF Pusan National University Industry - University Cooperation Foundation (KR) 2020-02-26 EP disclosed