SCHEMBL6017682

SCHEMBL6017682

CCC(CC)(c1ccc(C(CC)(CC)P(=O)(O)O)c([N+](=O)[O-])c1)P(=O)(O)O

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GPR35 Q9HC97 1/20 0.37
PTPRC P08575 1/20 0.37
LMNA P02545 1/20 0.36
GAA P10253 1/20 0.36
ALDH1A1 P00352 2/20 0.36
MAPK1 P28482 2/20 0.36
NPC1 O15118 1/20 0.36
GLA P06280 1/20 0.36
CASP3 P42574 1/20 0.36
HTT P42858 1/20 0.36
RAB9A P51151 1/20 0.36
SENP8 Q96LD8 1/20 0.36
SENP7 Q9BQF6 1/20 0.36
SENP6 Q9GZR1 1/20 0.36
HPD P32754 1/20 0.35
TDP1 Q9NUW8 2/20 0.34
POLB P06746 2/20 0.34
CYP3A4 P08684 1/20 0.34
TSHR P16473 1/20 0.34
GRM8 O00222 1/20 0.34

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
SCHEMBL6017684 1.00 GPR35 (0.37) GPR35PTPRCLMNAGAAALDH1A1
SCHEMBL9798929 0.88 CYP3A4 (0.42) GPR35PTPRCLMNAGAAALDH1A1
SCHEMBL8061160 0.83 GPR35 (0.45) GPR35PTPRCLMNAGAAALDH1A1
SCHEMBL3578389 0.82 MEN1 (0.50) LMNAALDH1A1MAPK1NPC1RAB9A
SCHEMBL2028840 0.82 LMNA (0.46) PTPRCLMNAGAAALDH1A1MAPK1
SCHEMBL28033708 0.81 NPSR1 (0.47) GPR35GAAALDH1A1HTTTDP1
SCHEMBL2032819 0.80 ALDH1A1 (0.42) LMNAALDH1A1HTTTDP1POLB
SCHEMBL78562 0.77 ALDH1A1 (0.51) PTPRCLMNAALDH1A1MAPK1NPC1
SCHEMBL10791330 0.77 FBP1 (0.33) PTPRCLMNAGAAALDH1A1NPC1
SCHEMBL2037217 0.75 PTPRC (0.65) PTPRCLMNAALDH1A1NPC1RAB9A

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
US-7029655-B2 Magnetic resonance imaging agents for in vivo labeling and detection of amyloid deposits CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2006-04-18 US disclosed
WO-2002028441-A9 MAGNETIC RESONANCE IMAGING AGENTS FOR IN VIVO LABELING AND DETECTION OF AMYLOID DEPOSITS CALIFORNIA INST OF TECHN (US) 2003-02-20 WO disclosed
US-20020098153-A1 Magnetic resonance imaging agents for in vivo labeling and detection of amyloid deposits CALIFORNIA INSTITUTE OF TECHNOLOGY 2002-07-25 US disclosed
WO-2002028441-A2 MAGNETIC RESONANCE IMAGING AGENTS FOR IN VIVO LABELING AND DETECTION OF AMYLOID DEPOSITS CALIFORNIA INSTITUTE OF TECHNOLOGY (US) 2002-04-11 WO disclosed