SCHEMBL9477182

SCHEMBL9477182

COc1ccc(CSC2=NC(C)=C(C(=O)O)C(c3cccc([N+](=O)[O-])c3)N2C(=O)c2ccccc2)cc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CACNA1F O60840 2/20 0.51
CACNA1D Q01668 2/20 0.51
CACNA1S Q13698 2/20 0.51
CACNA1C Q13936 2/20 0.51
MAPT P10636 5/20 0.49
ALDH1A1 P00352 6/20 0.46
KMT2A Q03164 2/20 0.46
HTT P42858 2/20 0.46
MEN1 O00255 1/20 0.46
LMNA P02545 3/20 0.44
NPSR1 Q6W5P4 1/20 0.44
NPC1 O15118 1/20 0.43
RAB9A P51151 1/20 0.43
SMN1; SMN2 Q16637 3/20 0.42
PKM P14618 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
GAA P10253 2/20 0.42
HPGD P15428 1/20 0.42
MAPK1 P28482 1/20 0.42
CYP3A4 P08684 1/20 0.41

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
SCHEMBL9476068 0.98 CACNA1F (0.54) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL9476292 0.96 CACNA1F (0.53) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL7272032 0.92 ALDH1A1 (0.48) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL9475055 0.90 MAPT (0.55) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL9475062 0.90 ALDH1A1 (0.49) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL10911256 0.89 CACNA1F (0.56) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL7265149 0.89 ALDH1A1 (0.47) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL7271991 0.87 CACNA1F (0.46) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL10358750 0.85 ALDH1A1 (0.46) CACNA1FCACNA1DCACNA1SCACNA1CMAPT
SCHEMBL7406497 0.84 CACNA1F (0.50) CACNA1FCACNA1DCACNA1SCACNA1CMAPT

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-5202330-A Hypotensive and cardiovascular agent, reduces blood pressure in mammals E. R. SQUIBB & SONS, INC. (US) 1993-04-13 US disclosed
EP-0204317-A2 2-Thio or oxo-4-aryl or heterocyclo-1,5(2H)-pyrimidinedicarboxylic acid diesters and 3-acyl-5-pyrimidinecarboxylic acids and esters E.R. Squibb & Sons, Inc. (US) 1986-12-10 EP disclosed