SCHEMBL8345656

SCHEMBL8345656

CC(C)(C)c1cc([N+](=O)[O-])c(OCCO)c([N+](=O)[O-])c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 1/20 0.44
ALDH1A1 P00352 6/20 0.38
HTT P42858 2/20 0.38
NPC1 O15118 2/20 0.38
MAPK1 P28482 2/20 0.38
RAB9A P51151 2/20 0.38
GLA P06280 1/20 0.38
CASP3 P42574 1/20 0.38
SENP8 Q96LD8 1/20 0.38
SENP7 Q9BQF6 1/20 0.38
SENP6 Q9GZR1 1/20 0.38
TDP1 Q9NUW8 3/20 0.37
TSHR P16473 2/20 0.37
CHEK1 O14757 1/20 0.37
KDM4E B2RXH2 1/20 0.36
LMNA P02545 2/20 0.36
GAA P10253 1/20 0.36
HPGD P15428 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
ELANE P08246 1/20 0.35

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
SCHEMBL8343488 0.87 GPR35 (0.39) GPR35ALDH1A1HTTNPC1MAPK1
SCHEMBL11241133 0.86 MAPT (0.47) GPR35ALDH1A1HTTNPC1MAPK1
SCHEMBL1935934 0.82 ALDH1A1 (0.44) GPR35ALDH1A1HTTNPC1MAPK1
SCHEMBL4237765 0.81 ALDH1A1 (0.47) ALDH1A1HTTNPC1MAPK1RAB9A
SCHEMBL28473346 0.80 ALDH1A1 (0.46) GPR35ALDH1A1HTTMAPK1TDP1
SCHEMBL8347607 0.80 CD69 (0.43) GPR35ALDH1A1HTTNPC1MAPK1
SCHEMBL15851025 0.79 GPR35 (0.41) GPR35ALDH1A1HTTNPC1MAPK1
SCHEMBL8350127 0.79 GPR35 (0.41) GPR35ALDH1A1HTTNPC1MAPK1
SCHEMBL11927735 0.77 CA12 (0.46) ALDH1A1HTTNPC1MAPK1RAB9A
SCHEMBL689862 0.76 ALDH1A1 (0.54) GPR35ALDH1A1HTTNPC1MAPK1

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-5981800-A Preparation process for 4-substituted dinitroanilines CFPI AGRO (FR) 1999-11-09 US disclosed