SCHEMBL17088259

SCHEMBL17088259

O=C(O)c1cccc(OCc2c(COc3cccc(C(=O)O)c3)c(COc3cccc(C(=O)O)c3)c(COc3cc(C(=O)O)cc(C(=O)O)c3)c(COc3cc(C(=O)O)cc(C(=O)O)c3)c2COc2cccc(C(=O)O)c2)c1

nearest known ligand 0.69

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NR4A2 P43354 10/20 0.69
NPC1 O15118 1/20 0.60
RAB9A P51151 1/20 0.60
KMT2A Q03164 2/20 0.59
MEN1 O00255 1/20 0.58
NR4A1 P22736 2/20 0.57
NR4A3 Q92570 2/20 0.57
MRGPRX4 Q96LA9 3/20 0.56
SRD5A2 P31213 1/20 0.56
GPBAR1 Q8TDU6 1/20 0.56
CYSLTR1 Q9Y271 1/20 0.56
AKR1C3 P42330 1/20 0.54

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
SCHEMBL17088254 0.91 NR4A2 (0.58) NR4A2NPC1RAB9AKMT2AMEN1
SCHEMBL17088255 0.89 NR4A2 (0.67) NR4A2NPC1RAB9AKMT2AMEN1
SCHEMBL17089024 0.88 MEN1 (0.61) NR4A2NPC1RAB9AKMT2AMEN1
SCHEMBL28101837 0.85 NR4A2 (0.67) NR4A2NPC1RAB9AKMT2ANR4A1
SCHEMBL31215373 0.84 NR4A2 (0.65) NR4A2NPC1RAB9AKMT2ANR4A1
SCHEMBL1633991 0.84 NR4A2 (0.65) NR4A2NPC1RAB9AKMT2ANR4A1
SCHEMBL30412532 0.84 NR4A2 (0.74) NR4A2NPC1RAB9AKMT2ANR4A1
SCHEMBL978508 0.84 NR4A2 (0.74) NR4A2NPC1RAB9AKMT2ANR4A1
SCHEMBL6836371 0.83 MRGPRX4 (0.75) NR4A2RAB9AKMT2AMEN1MRGPRX4
Hydrochloric Acid SCHEMBL6843292 0.82 MRGPRX4 (0.73) NR4A2RAB9AKMT2AMEN1MRGPRX4

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-9139599-B1 2-periodic metal-organic frameworks (MOFs) as supermolecular building layers (SBLs) for making targeted 3-periodic MOFs UNIVERSITY OF SOUTH FLORIDA (US) 2015-09-22 US disclosed