SCHEMBL8970608

SCHEMBL8970608

Cc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(S(=O)(=O)O)ccc1Cl.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 9/20 0.46
MCOLN3 Q8TDD5 2/20 0.45
CRHBP P24387 1/20 0.45
CRHR2 Q13324 1/20 0.45
MEN1 O00255 2/20 0.44
KMT2A Q03164 2/20 0.44
CCR2 P41597 1/20 0.44
ALDH1A1 P00352 2/20 0.43
MAPT P10636 1/20 0.43
NPBWR1 P48145 1/20 0.43
MCHR1 Q99705 1/20 0.43
MCL1 Q07820 1/20 0.43
THRB P10828 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43

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
SCHEMBL8970944 0.82 MCOLN3 (0.45) MCOLN3CRHBPCRHR2MEN1KMT2A
SCHEMBL3660349 0.81 KMT2A (0.61) MEN1KMT2AALDH1A1
SCHEMBL332971 0.79 VCAM1 (0.69) VCAM1ALDH1A1NPBWR1MCHR1
SCHEMBL3294854 0.79 VCAM1 (0.69) VCAM1ALDH1A1NPBWR1MCHR1
SCHEMBL63183 0.79 KMT2A (0.59) MEN1KMT2AALDH1A1MAPT
SCHEMBL1363964 0.79 KMT2A (0.59) MEN1KMT2AALDH1A1MAPT
SCHEMBL731102 0.79 MCOLN3 (0.60) MCOLN3CRHBPCRHR2MEN1KMT2A
SCHEMBL9585859 0.78 VCAM1 (0.67) VCAM1ALDH1A1NPBWR1MCHR1
Water SCHEMBL20573516 0.78 KMT2A (0.57) MEN1KMT2AALDH1A1MAPT
SCHEMBL9568275 0.78 MCOLN3 (0.59) MCOLN3CRHBPCRHR2MEN1KMT2A

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-0700287-A1 ARYLATING MEDICAMENTS RADOPATH LIMITED (GB) 1996-03-13 EP disclosed
WO-1994027584-A2 ARYLATING MEDICAMENTS RADOPATH LIMITED (GB) 1994-12-08 WO disclosed