SCHEMBL8477948

SCHEMBL8477948

O=C(O)CN1CCNCC[N+](CC(=O)O)(CC(O)COc2ccc([N+](=O)[O-])cc2)CCN(CC(=O)O)CC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.48
TDP1 Q9NUW8 3/20 0.48
MAPT P10636 3/20 0.48
KDM4E B2RXH2 2/20 0.48
APOBEC3A P31941 1/20 0.45
APOBEC3G Q9HC16 1/20 0.45
HTT P42858 1/20 0.42
DRD4 P21917 1/20 0.41
LMNA P02545 1/20 0.41
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
PKM P14618 1/20 0.38
MAPK1 P28482 1/20 0.38
GAA P10253 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
ITGB3 P05106 2/20 0.37
ITGA2B P08514 2/20 0.37
KCNJ1 P48048 1/20 0.36
KCNH2 Q12809 1/20 0.36
POLB P06746 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
SCHEMBL8478639 0.88 MAPT (0.36) ALDH1A1MAPTKDM4EMAPK1SMN1; SMN2
SCHEMBL8482377 0.88 L3MBTL1 (0.40) MAPTKDM4EDRD4MEN1KMT2A
SCHEMBL8477737 0.88 MAPT (0.40) ALDH1A1MAPTMAPK1SMN1; SMN2
SCHEMBL8483053 0.88 MAPT (0.35) ALDH1A1MAPTKDM4EMAPK1SMN1; SMN2
SCHEMBL8478027 0.88 KCNH2 (0.41) MAPTDRD4LMNAKMT2AMAPK1
SCHEMBL8478330 0.87 KDM1A (0.39) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL8478303 0.85 ITGB3 (0.39) MAPTLMNAMEN1KMT2AITGB3
SCHEMBL8482814 0.84 MAPT (0.33) ALDH1A1MAPTKDM4ELMNAMEN1
SCHEMBL8482577 0.82 S1PR1 (0.36) ALDH1A1MAPTMEN1KMT2ASMN1; SMN2
SCHEMBL8478858 0.80 GAA (0.42) MAPTHTTLMNAMEN1KMT2A

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
US-5871709-A TETRAAZACYCLODODECANE COMPOUNDS SUBSTITUTED WITH ALKYL CARBOXY COMPOUNDS FOR CARDIOVASCULAR DISORDERS AND BRAIN TUMORS SCHERING AKTIENGESELLSCHAFT (DE) 1999-02-16 US disclosed