SCHEMBL4687709

SCHEMBL4687709

CCCCN1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 0.59

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAOA P21397 1/20 0.52
MAOB P27338 1/20 0.52
HRH3 Q9Y5N1 4/20 0.51
KCNJ1 P48048 3/20 0.48
KCNH2 Q12809 2/20 0.48
SIGMAR1 Q99720 1/20 0.47
KDM4E B2RXH2 1/20 0.47
ALDH1A1 P00352 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
HRH2 P25021 1/20 0.47
HRH1 P35367 1/20 0.47
LTA4H P09960 1/20 0.45
PTGS1 P23219 1/20 0.45
PTGS2 P35354 1/20 0.45
BCHE P06276 2/20 0.44
CARM1 Q86X55 1/20 0.44
PRMT6 Q96LA8 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
SCHEMBL16514016 0.84 SIGMAR1 (0.49) HRH3KCNJ1KCNH2SIGMAR1KDM4E
SCHEMBL9471655 0.83 LTA4H (0.66) HRH3SIGMAR1KDM4EALDH1A1SMN1; SMN2
SCHEMBL9234222 0.83 KCNJ1 (0.67) MAOAHRH3KCNJ1KCNH2SIGMAR1
SCHEMBL3274096 0.82 HRH3 (0.55) MAOAMAOBHRH3KCNJ1KCNH2
SCHEMBL10426659 0.82 MAOA (0.55) MAOAMAOBHRH3KDM4EALDH1A1
SCHEMBL4348693 0.82 HRH3 (0.50) HRH3KCNJ1KCNH2SIGMAR1KDM4E
Hydrochloric Acid SCHEMBL10426266 0.81 MAOA (0.54) MAOAMAOBHRH3KDM4EALDH1A1
SCHEMBL5864901 0.81 MAPT (0.46) MAOAMAOBKDM4EALDH1A1SMN1; SMN2
SCHEMBL4238055 0.81 HRH3 (0.58) MAOAMAOBHRH3KCNH2SIGMAR1
SCHEMBL28856267 0.81 SIGMAR1 (0.48) HRH3KCNJ1KCNH2SIGMAR1KDM4E

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-1879887-A2 NPY ANTAGONISTS, PREPARATION AND USE Cerep (FR) 2008-01-23 EP disclosed
WO-2007012661-A1 HYDANTOIN DERIVED COMPOUNDS AND USE THEREOF AS MCHR-1 ANTAGONISTS CEREP (FR) 2007-02-01 WO disclosed
WO-2006108965-A2 NPY ANTAGONISTS, PREPARATION AND USE CEREP (FR) 2006-10-19 WO disclosed