SCHEMBL9796228

SCHEMBL9796228

CCCN(CCC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1

nearest known ligand 0.72

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 8/20 0.72
ALDH1A1 P00352 3/20 0.72
MAPT P10636 1/20 0.52
CA12 O43570 1/20 0.50
CA1 P00915 1/20 0.50
CA9 Q16790 1/20 0.50
TDP1 Q9NUW8 1/20 0.49
HTT P42858 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.48
CRHBP P24387 1/20 0.48
CRHR2 Q13324 1/20 0.48
MCOLN3 Q8TDD5 1/20 0.48
LMNA P02545 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
SCHEMBL9795938 0.81 VCAM1 (0.66) VCAM1ALDH1A1MAPTCA12CA1
SCHEMBL8572889 0.81 VCAM1 (0.66) VCAM1ALDH1A1MAPTCA12CA1
SCHEMBL994159 0.80 ALDH1A1 (0.69) VCAM1ALDH1A1HTTCRHBPCRHR2
SCHEMBL27973770 0.78 MCOLN3 (0.55) ALDH1A1MAPTTDP1HTTL3MBTL1
SCHEMBL11442100 0.77 VCAM1 (0.61) VCAM1ALDH1A1HTTCRHBPCRHR2
SCHEMBL1368775 0.77 L3MBTL1 (0.51) VCAM1ALDH1A1CA12CA1CA9
SCHEMBL28031906 0.76 CA12 (0.69) VCAM1ALDH1A1MAPTCA12CA1
SCHEMBL10468337 0.76 VCAM1 (1.00) VCAM1ALDH1A1MAPTHTTL3MBTL1
SCHEMBL9796235 0.75 VCAM1 (0.56) VCAM1ALDH1A1MAPTCA12CA1
SCHEMBL5469177 0.75 PKM (0.62) VCAM1ALDH1A1MAPTTDP1L3MBTL1

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-4990523-A Treatment of chronic inflammatory joint disease with arylsulfonamides A. H. ROBINS COMPANY, INCORPORATED (US) 1991-02-05 US disclosed
WO-1990015600-A2 TREATMENT OF CHRONIC INFLAMMATORY JOINT DISEASE WITH ARYLSULFONAMIDES A.H. ROBINS COMPANY, INCORPORATED (US) 1990-12-27 WO disclosed