SCHEMBL6231081

SCHEMBL6231081

C=CCn1c(N(C)C)nc2cc([N+](=O)[O-])ccc21

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CFTR P13569 1/20 0.47
IRAK4 Q9NWZ3 1/20 0.44
ALDH1A1 P00352 3/20 0.41
PKM P14618 2/20 0.41
MAPT P10636 3/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
LMNA P02545 1/20 0.41
CYP2D6 P10635 1/20 0.41
APOBEC3G Q9HC16 2/20 0.40
OPRM1 P35372 1/20 0.40
GFER P55789 1/20 0.40
CYP1A2 P05177 1/20 0.39
CNR2 P34972 1/20 0.39
CYP19A1 P11511 1/20 0.39
ALOX5 P09917 1/20 0.39
ALOX15 P16050 1/20 0.39
PTGS2 P35354 1/20 0.39

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
SCHEMBL622609 0.84 CFTR (0.50) CFTRIRAK4ALDH1A1PKMMAPT
SCHEMBL6230911 0.81 MAPT (0.50) IRAK4ALDH1A1PKMMAPTMEN1
SCHEMBL6233612 0.80 IRAK4 (0.48) IRAK4ALDH1A1PKMMAPTMEN1
SCHEMBL17487374 0.74 MAPT (0.53) PKMMAPTMEN1KMT2ALMNA
SCHEMBL6265827 0.74 OPRM1 (0.42) IRAK4ALDH1A1PKMMAPTMEN1
SCHEMBL626382 0.73 MEN1 (0.50) CFTRIRAK4ALDH1A1MAPTMEN1
SCHEMBL17417874 0.73 MAPT (0.56) CFTRIRAK4ALDH1A1MAPTMEN1
SCHEMBL6277473 0.72 MAPT (0.47) IRAK4ALDH1A1PKMMAPTMEN1
SCHEMBL6275418 0.71 RAB9A (0.47) IRAK4ALDH1A1MAPTMEN1KMT2A
SCHEMBL19911534 0.70 ALDH1A1 (0.44) CFTRIRAK4ALDH1A1PKMMAPT

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
WO-2004092181-A9 HETEROCYCLIC MCHR1 ANTAGONISTS SMITHKLINE BEECHAM CORP (US) 2005-01-27 WO disclosed