SCHEMBL4668577

SCHEMBL4668577

CCN(C(=O)c1c(C[N+]2([O-])CCOCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1C#N

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TACR3 P29371 10/20 0.36
TSHR P16473 3/20 0.36
KDM4E B2RXH2 2/20 0.35
ALDH1A1 P00352 2/20 0.35
L3MBTL1 Q9Y468 2/20 0.35
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
KCNH2 Q12809 2/20 0.34
TACR2 P21452 4/20 0.34
PDE10A Q9Y233 2/20 0.34
LMNA P02545 2/20 0.34
OPRM1 P35372 1/20 0.33
TP53 P04637 1/20 0.33
DHODH Q02127 1/20 0.33

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
SCHEMBL4668567 0.93 TACR3 (0.37) TACR3TSHRKDM4EALDH1A1L3MBTL1
SCHEMBL4668624 0.89 TACR3 (0.38) TACR3TSHRKDM4EALDH1A1L3MBTL1
SCHEMBL4667103 0.86 TSHR (0.47) TACR3TSHRKCNH2TACR2PDE10A
SCHEMBL4667476 0.81 TACR3 (0.41) TACR3TSHRKCNH2PDE10A
SCHEMBL4667067 0.78 TACR3 (0.40) TACR3TSHRALDH1A1MEN1KMT2A
SCHEMBL4665272 0.78 TSHR (0.47) TACR3TSHRKDM4EALDH1A1L3MBTL1
SCHEMBL4668578 0.78 LMNA (0.48) TACR3TSHRALDH1A1KCNH2TACR2
SCHEMBL4667074 0.77 TACR3 (0.53) TACR3TSHRKDM4EALDH1A1KCNH2
SCHEMBL4665218 0.77 TACR3 (0.44) TACR3ALDH1A1L3MBTL1KCNH2TACR2
SCHEMBL4665277 0.77 TSHR (0.46) TACR3TSHRKDM4EALDH1A1L3MBTL1

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-1940795-A1 N-OXO-HETEROCYCLE AND N-OXO-ALKYL QUINOLINE-4-CARBOXAMIDES AS NK-3 RECEPTOR LIGANDS AstraZeneca AB (SE) 2008-07-09 EP claimed
WO-2007035156-A1 N-OXO-HETEROCYCLE AND N-OXO-ALKYL QUINOLINE-4-CARBOXAMIDES AS NK-3 RECEPTOR LIGANDS ASTRAZENECA AB (SE) 2007-03-29 WO claimed