SCHEMBL851731

SCHEMBL851731

N#Cc1cccc(COc2cc(Oc3cccc(C(=O)O)c3)ccc2C#N)c1

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MRGPRX4 Q96LA9 12/20 0.58
FFAR1 O14842 1/20 0.53
FFAR4 Q5NUL3 1/20 0.53
NR4A2 P43354 1/20 0.50
ALKBH1 Q13686 1/20 0.49
TP53 P04637 2/20 0.49
PKM P14618 2/20 0.49
NFKB1 P19838 2/20 0.49
NFKB2 Q00653 2/20 0.49
RELA Q04206 2/20 0.49
SMN1; SMN2 Q16637 2/20 0.49
RAB9A P51151 1/20 0.49
RXFP1 Q9HBX9 1/20 0.49

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
SCHEMBL851679 0.90 SMPD1 (0.54) MRGPRX4NR4A2
SCHEMBL30391969 0.84 NR4A2 (0.71) MRGPRX4FFAR1FFAR4NR4A2ALKBH1
SCHEMBL25203039 0.84 NR4A2 (0.71) MRGPRX4FFAR1FFAR4NR4A2ALKBH1
SCHEMBL4684657 0.80 NR4A2 (0.69) MRGPRX4NR4A2TP53PKMNFKB1
SCHEMBL851559 0.79 MRGPRX4 (0.49) MRGPRX4NR4A2TP53PKMNFKB1
SCHEMBL851730 0.77 FFAR1 (0.60) MRGPRX4FFAR1FFAR4NR4A2ALKBH1
SCHEMBL4684138 0.77 MRGPRX4 (0.70) MRGPRX4NR4A2TP53PKMNFKB1
SCHEMBL851377 0.77 MEN1 (0.68) MRGPRX4FFAR1FFAR4NR4A2ALKBH1
SCHEMBL27875417 0.76 AKR1C3 (0.65) MRGPRX4RAB9A
SCHEMBL851693 0.76 MRGPRX4 (0.46) MRGPRX4FFAR1FFAR4NR4A2RAB9A

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
EP-2432556-A1 PROTEASE INHIBITORS Orion Corporation (FI) 2012-03-28 EP disclosed
WO-2010133748-A1 PROTEASE INHIBITORS ORION CORPORATION (FI) 2010-11-25 WO disclosed