SCHEMBL5971968

SCHEMBL5971968

CC(Nc1ccc([N+](=O)[O-])c(S(C)(=O)=O)n1)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.55
MAPT P10636 3/20 0.43
TXNRD1 Q16881 4/20 0.41
HTT P42858 1/20 0.40
GLP1R P43220 1/20 0.38
CA12 O43570 3/20 0.37
CA1 P00915 3/20 0.37
CA2 P00918 3/20 0.37
CA9 Q16790 3/20 0.37
CA14 Q9ULX7 3/20 0.37
S1PR4 O95977 1/20 0.36
S1PR1 P21453 1/20 0.36
MAPK1 P28482 1/20 0.36
RAB9A P51151 1/20 0.36
GFER P55789 1/20 0.36
PAX8 Q06710 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
HCAR3 P49019 1/20 0.36
BRD4 O60885 2/20 0.35
VCAM1 P19320 1/20 0.35

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
SCHEMBL5971966 1.00 ALDH1A1 (0.55) ALDH1A1MAPTTXNRD1HTTGLP1R
SCHEMBL5120739 0.81 ALDH1A1 (0.47) ALDH1A1MAPTHTTMAPK1HCAR3
SCHEMBL5120740 0.81 ALDH1A1 (0.47) ALDH1A1MAPTHTTMAPK1HCAR3
SCHEMBL5972411 0.77 EGFR (0.40) ALDH1A1MAPTTXNRD1S1PR4S1PR1
SCHEMBL5972419 0.77 EGFR (0.40) ALDH1A1MAPTTXNRD1S1PR4S1PR1
SCHEMBL31030223 0.74 TSHR (0.44) ALDH1A1MAPTTXNRD1HTTS1PR4
SCHEMBL9854834 0.69 MAPT (0.54) ALDH1A1MAPTHTTMAPK1HCAR3
SCHEMBL8316618 0.68 MAPT (0.47) ALDH1A1MAPTTXNRD1HTTBRD4
SCHEMBL9111109 0.68 MAPT (0.47) ALDH1A1MAPTTXNRD1HTTBRD4
SCHEMBL13555267 0.67 ALDH1A1 (0.52) ALDH1A1MAPTNPSR1HCAR3

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-1685090-A1 ANDROGEN RECEPTOR MODULATORS KARO BIO AB (SE) 2006-08-02 EP disclosed
WO-2005042464-A1 ANDROGEN RECEPTOR MODULATORS KARO BIO AB (SE) 2005-05-12 WO disclosed