SCHEMBL13812975

SCHEMBL13812975

O=[N+]([O-])c1cc(Cl)ccc1OCCc1ccccc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S1PR4 O95977 2/20 0.55
PIN1 Q13526 2/20 0.54
CYP11B1 P15538 3/20 0.54
CYP11B2 P19099 3/20 0.54
NPC1 O15118 2/20 0.52
RAB9A P51151 2/20 0.52
FAAH O00519 2/20 0.51
BCHE P06276 2/20 0.51
ACHE P22303 2/20 0.51
RECQL P46063 1/20 0.50
HTR2C P28335 1/20 0.50
SLC6A4 P31645 1/20 0.50
HTR2B P41595 1/20 0.50
HTR6 P50406 1/20 0.50
KDM4E B2RXH2 2/20 0.48
CYP1A2 P05177 1/20 0.48
CYP3A4 P08684 1/20 0.48
HPGD P15428 1/20 0.48
CYP2C19 P33261 1/20 0.48
ALDH1A1 P00352 1/20 0.47

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
SCHEMBL4879420 0.86 POLB (0.57) S1PR4PIN1FAAHBCHEACHE
SCHEMBL11292192 0.82 NPC1 (0.74) PIN1CYP11B1CYP11B2NPC1RAB9A
SCHEMBL15243653 0.81 MRGPRX4 (0.53) S1PR4NPC1RAB9AFAAHBCHE
SCHEMBL363493 0.80 S1PR4 (0.64) S1PR4NPC1RAB9ARECQLHTR2C
SCHEMBL7957556 0.80 S1PR4 (0.60) S1PR4NPC1RAB9ARECQLKDM4E
SCHEMBL2798909 0.78 S1PR4 (0.59) S1PR4NPC1RAB9ARECQLKDM4E
SCHEMBL19174959 0.78 S1PR4 (0.67) S1PR4NPC1RAB9ARECQLHTR2C
SCHEMBL29684617 0.78 S1PR4 (0.67) S1PR4NPC1RAB9ARECQLHTR2C
SCHEMBL357386 0.78 S1PR4 (0.59) S1PR4NPC1RAB9ARECQLKDM4E
SCHEMBL13812882 0.78 G6PD (0.58) NPC1RAB9AFAAHBCHEACHE

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
US-7547804-B2 Compounds, compositions, and methods employing same MYRIAD GENETICS, INC. (US) 2009-06-16 US disclosed
US-7547804-B2 Compounds, compositions, and methods employing same MYRIAD GENETICS, INC. (US) 2009-06-16 US disclosed