SCHEMBL9055986

SCHEMBL9055986

COc1ccc([N+](=O)[O-])cc1N1CCN(CCNc2ccccn2)CC1

nearest known ligand 0.65

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 7/20 0.65
DRD2 P14416 5/20 0.61
ADRA1A P35348 4/20 0.61
DRD3 P35462 4/20 0.61
LMNA P02545 3/20 0.54
ALDH1A1 P00352 3/20 0.48
MAPT P10636 2/20 0.48
SMN1; SMN2 Q16637 2/20 0.48
MAPK1 P28482 1/20 0.48
DRD4 P21917 1/20 0.48
MEN1 O00255 1/20 0.48
KMT2A Q03164 1/20 0.48
HTR2A P28223 1/20 0.47

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
SCHEMBL9055949 0.89 HTR1A (0.65) HTR1ADRD2ADRA1ADRD3LMNA
SCHEMBL74384 0.83 ADRA1A (0.85) HTR1ADRD2ADRA1ADRD3
SCHEMBL5945818 0.79 HTR1A (1.00) HTR1ADRD2ADRA1ADRD3LMNA
SCHEMBL25607591 0.78 LMNA (0.63) HTR1ADRD2ADRA1ALMNAALDH1A1
SCHEMBL8001303 0.77 ADRA1A (0.69) HTR1ADRD2ADRA1ADRD3DRD4
SCHEMBL12040648 0.77 ALDH1A1 (0.57) HTR1ADRD2ADRA1ALMNAALDH1A1
SCHEMBL6936848 0.77 HTR1A (0.67) HTR1ADRD2ADRA1ADRD3LMNA
SCHEMBL8017069 0.77 DRD2 (0.94) HTR1ADRD2ADRA1ADRD3HTR2A
Dinitrophenylene SCHEMBL28029519 0.77 LTA4H (0.47) HTR1ALMNAALDH1A1MAPTSMN1; SMN2
SCHEMBL6934206 0.77 HTR1A (0.67) HTR1ADRD2ADRA1ADRD3LMNA

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-1996001656-A1 5-HT1A LIGANDS JOHN WYETH & BROTHER LIMITED (GB) 1996-01-25 WO disclosed