SCHEMBL7832301

SCHEMBL7832301

COc1ccnc(NCCCN)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.51
FERMT2 Q96AC1 1/20 0.49
HSP90AA1 P07900 1/20 0.48
HSP90AB1 P08238 1/20 0.48
NOS3 P29474 2/20 0.47
NOS1 P29475 2/20 0.47
NOS2 P35228 2/20 0.47
HTR1A P08908 3/20 0.47
ADRA1D P25100 3/20 0.47
ADRA1A P35348 3/20 0.47
ADRA1B P35368 3/20 0.47
KARS1 Q15046 1/20 0.46
CCR1 P32246 1/20 0.46
CCR5 P51681 1/20 0.46
CCR8 P51685 1/20 0.46
SYK P43405 3/20 0.45
RIOK2 Q9BVS4 3/20 0.42
PLA2G2A P14555 1/20 0.42
IDH1 O75874 1/20 0.42
STK17A Q9UEE5 1/20 0.42

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
SCHEMBL17310152 0.92 FERMT2 (0.57) HRH3FERMT2HSP90AA1HSP90AB1NOS3
SCHEMBL29404716 0.83 CCR1 (0.48) FERMT2NOS3NOS1NOS2HTR1A
SCHEMBL6092097 0.82 ROCK2 (0.51) NOS3NOS1NOS2HTR1AADRA1D
SCHEMBL7833347 0.80 KARS1 (0.64) HRH3FERMT2NOS2KARS1STK17A
SCHEMBL10151327 0.77 APP (0.45) HRH3FERMT2HSP90AA1HSP90AB1HTR1A
SCHEMBL15286744 0.77 FERMT2 (0.43) HRH3FERMT2NOS1NOS2KARS1
SCHEMBL11465581 0.76 HSP90AA1 (0.54) HSP90AA1HSP90AB1NOS3NOS1NOS2
SCHEMBL2570584 0.75 NOS3 (0.57) NOS3NOS1NOS2CCR1CCR5
SCHEMBL30001628 0.75 NOS3 (0.57) NOS3NOS1NOS2CCR1CCR5
SCHEMBL17700550 0.75 HRH4 (0.50) NOS3NOS1NOS2CCR1CCR5

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-1124821-A1 COMPOUNDS AstraZeneca AB (SE) 2001-08-22 EP disclosed
WO-2000027842-A1 COMPOUNDS ASTRAZENECA AB (SE) 2000-05-18 WO disclosed