SCHEMBL4668525

SCHEMBL4668525

COc1cc(CCN)c([N+](=O)[O-])cc1OCCCC(=O)O

nearest known ligand 0.48

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 6/20 0.48
CTSD P07339 2/20 0.48
RAB9A P51151 3/20 0.45
SMN1; SMN2 Q16637 3/20 0.45
NPC1 O15118 2/20 0.45
MEN1 O00255 2/20 0.44
CYP3A4 P08684 2/20 0.44
CYP2C19 P33261 2/20 0.44
KMT2A Q03164 2/20 0.44
ALDH1A1 P00352 4/20 0.43
CYP1A2 P05177 1/20 0.43
CHEK1 O14757 1/20 0.42
KDM4E B2RXH2 2/20 0.41
TDP1 Q9NUW8 1/20 0.41
HTT P42858 1/20 0.41
LMNA P02545 1/20 0.41
HPGD P15428 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41

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
SCHEMBL6858339 0.89 CTSD (0.46) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL6326183 0.88 RAB9A (0.50) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL329986 0.87 RAB9A (0.47) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL7407867 0.85 CTSD (0.57) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL9249682 0.84 CTSD (0.53) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL3449783 0.83 TAAR1 (0.54) HTR2ACTSDRAB9ASMN1; SMN2NPC1
SCHEMBL7415175 0.83 CTSD (0.53) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL9250162 0.82 RAB9A (0.54) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL26365149 0.81 SMN1; SMN2 (0.48) CTSDRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL23124356 0.80 HTT (0.48) SMN1; SMN2NPC1MEN1CYP3A4KMT2A

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2004068139-A2 IMPROVEMENT OF CATALYTIC EFFICIENCY AND/OR SPECIFICITY OF NON-NATIVE SUBSTRATES OF ENZYMES THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2004-08-12 WO claimed
EP-1774033-A4 MULTIPLEXING ASSAYS FOR ANALYTE DETECTION PERKINELMER LAS INC (US) 2008-04-23 EP disclosed
EP-1774033-A2 MULTIPLEXING ASSAYS FOR ANALYTE DETECTION PerkinElmer LAS, Inc. (US) 2007-04-18 EP disclosed
WO-2005123959-A2 MULTIPLEXING ASSAYS FOR ANALYTE DETECTION PERKINELMER LAS, INC. (US) 2005-12-29 WO disclosed