SCHEMBL796721

SCHEMBL796721

NCCCN1CCN(CCCn2ccc3cc([N+](=O)[O-])ccc32)CC1

nearest known ligand 0.52

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
HTR7 P34969 1/20 0.52
KCNJ1 P48048 2/20 0.43
SIGMAR1 Q99720 2/20 0.42
PLG P00747 1/20 0.42
PLAU P00749 1/20 0.42
DRD2 P14416 1/20 0.41
DRD4 P21917 1/20 0.41
DRD3 P35462 1/20 0.41
P2RX7 Q99572 1/20 0.41
KRAS P01116 1/20 0.41
KCNH2 Q12809 1/20 0.41
MEN1 O00255 1/20 0.40
ALDH1A1 P00352 1/20 0.40
LMNA P02545 1/20 0.40
CYP2D6 P10635 1/20 0.40
KMT2A Q03164 1/20 0.40

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
SCHEMBL12475241 0.88 HTR7 (0.52) HTR7KCNJ1SIGMAR1PLGPLAU
SCHEMBL2263627 0.86 MAPT (0.53) HTR7KCNJ1MEN1ALDH1A1LMNA
SCHEMBL15748141 0.82 SIGMAR1 (0.53) HTR7KCNJ1SIGMAR1P2RX7KCNH2
SCHEMBL29167527 0.81 HTR7 (0.74) HTR7MEN1ALDH1A1LMNACYP2D6
SCHEMBL2075531 0.81 HTR7 (0.67) HTR7PLGPLAUKRASMEN1
SCHEMBL12857291 0.81 HTR7 (0.56) HTR7PLGPLAU
SCHEMBL15748176 0.80 KMT2A (0.53) HTR7DRD2DRD4DRD3ALDH1A1
SCHEMBL2264523 0.80 HTR7 (0.65) HTR7KRASMEN1ALDH1A1LMNA
SCHEMBL23902704 0.80 HTR7 (0.43) HTR7KCNJ1PLGPLAUP2RX7
SCHEMBL30241361 0.80 HTR7 (0.43) HTR7KCNJ1PLGPLAUP2RX7

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-2012037034-A1 E-SELECTIN ANTAGONISTS GLYCOMIMETICS, INC. (US) 2012-03-22 WO disclosed