SCHEMBL9384459

SCHEMBL9384459

COc1cc(CCCNCCO)ccc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.49
MAPT P10636 3/20 0.47
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
CYP2C19 P33261 1/20 0.47
KDM4E B2RXH2 1/20 0.45
POLB P06746 1/20 0.45
SMN1; SMN2 Q16637 2/20 0.44
MTNR1A P48039 1/20 0.44
MTNR1B P49286 1/20 0.44
TTR P02766 1/20 0.44
ADRB2 P07550 1/20 0.43
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
ALDH1A1 P00352 1/20 0.42
CHEK1 O14757 1/20 0.41

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
SCHEMBL30875697 0.84 SMN1; SMN2 (0.52) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL8867665 0.84 SMN1; SMN2 (0.52) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL27432980 0.81 KDM4E (0.66) MAPTKDM4EPOLBSMN1; SMN2ADRB2
SCHEMBL9385245 0.81 CYP1A2 (0.56) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL19122730 0.79 PPARG (0.55) KCNH2MAPTCYP1A2CYP3A4CYP2C19
SCHEMBL28739225 0.79 MAPT (0.47) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL704754 0.78 TTR (0.64) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL29750606 0.78 TTR (0.64) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2
SCHEMBL20718825 0.78 CYP1A2 (0.65) MAPTCYP1A2CYP3A4CYP2C19POLB
SCHEMBL8867650 0.77 ALDH1A1 (0.50) MAPTCYP1A2CYP3A4CYP2C19SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0369627-B1 Pyrimidinedione derivative compounds, method of producing the same and antiarrythmic agents containing the same MITSUI TOATSU CHEMICALS (JP) 1994-12-21 EP disclosed
US-5008267-A Pyrimidinedione compounds, method of producing the same and antiarrythmic agents containing the same MITSUI TOATSU CHEMICALS, INCORPORATED (JP) 1991-04-16 US disclosed
EP-0369627-A2 Pyrimidinedione derivative compounds, method of producing the same and antiarrythmic agents containing the same MITSUI TOATSU CHEMICALS, Inc. (JP) 1990-05-23 EP disclosed