SCHEMBL5579245

SCHEMBL5579245

CCC(=Cc1cc([N+](=O)[O-])ccc1O)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ERN1 O75460 1/20 0.55
MAPT P10636 5/20 0.50
HTT P42858 4/20 0.50
KDM4E B2RXH2 3/20 0.50
POLB P06746 2/20 0.50
ALDH1A1 P00352 5/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
HCRTR1 O43613 1/20 0.47
LMNA P02545 1/20 0.47
GAA P10253 1/20 0.46
FNTA P49354 1/20 0.45
FNTB P49356 1/20 0.45
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
CCR6 P51684 1/20 0.44
TP53 P04637 2/20 0.44
HPGD P15428 1/20 0.44
TSHR P16473 1/20 0.44
MAPK1 P28482 1/20 0.44
GPR35 Q9HC97 1/20 0.44

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
SCHEMBL5579244 1.00 ERN1 (0.55) ERN1MAPTHTTKDM4EPOLB
SCHEMBL9358680 0.81 ERN1 (0.59) ERN1MAPTHTTKDM4EPOLB
SCHEMBL9358684 0.81 ERN1 (0.59) ERN1MAPTHTTKDM4EPOLB
SCHEMBL29096543 0.81 ERN1 (0.59) ERN1MAPTHTTKDM4EPOLB
SCHEMBL29096540 0.81 ERN1 (0.59) ERN1MAPTHTTKDM4EPOLB
SCHEMBL17980514 0.78 MAPT (0.40) MAPTHTTKDM4EALDH1A1GAA
SCHEMBL275826 0.78 ALDH1A1 (0.50) MAPTKDM4EALDH1A1SMN1; SMN2MEN1
SCHEMBL7820823 0.78 ALDH1A1 (0.50) MAPTKDM4EALDH1A1SMN1; SMN2MEN1
SCHEMBL275825 0.78 ALDH1A1 (0.50) MAPTKDM4EALDH1A1SMN1; SMN2MEN1
SCHEMBL14198017 0.77 ERN1 (0.67) ERN1MAPTHTTKDM4EPOLB

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
US-20070148185-A1 Novel therapeutic target for protozoal diseases VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY 2007-06-28 US claimed