SCHEMBL9871899

SCHEMBL9871899

CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N(C)C(=S)N1

nearest known ligand 0.60

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CACNA1F O60840 13/20 0.60
CACNA1D Q01668 13/20 0.60
CACNA1S Q13698 13/20 0.60
CACNA1C Q13936 13/20 0.60
ALDH1A1 P00352 2/20 0.54
L3MBTL1 Q9Y468 1/20 0.54
LMNA P02545 2/20 0.53
ADORA3 P0DMS8 1/20 0.52
MEN1 O00255 1/20 0.51
GAA P10253 1/20 0.51
HPGD P15428 1/20 0.51
ALOX12 P18054 1/20 0.51
KMT2A Q03164 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.51

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
SCHEMBL8329610 0.88 CACNA1F (0.58) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL9475039 0.88 CACNA1F (0.67) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL9869835 0.86 CACNA1F (0.68) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL10357463 0.85 CACNA1F (0.64) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL7271893 0.84 CACNA1F (0.66) CACNA1FCACNA1DCACNA1SCACNA1CLMNA
SCHEMBL9476574 0.84 CACNA1F (0.68) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL9474811 0.84 CACNA1F (0.66) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL7272923 0.84 CACNA1F (0.78) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL10915740 0.84 CACNA1F (0.65) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1
SCHEMBL9814257 0.84 CACNA1B (0.52) CACNA1FCACNA1DCACNA1SCACNA1CALDH1A1

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5071849-A Antiinflammatory, antianginal agent EGIS GYOGYSZERGYAR (HU) 1991-12-10 US disclosed
EP-0236902-B1 1,2,3,4-TETRAHYDRO-6-SUBSTITUTED-4-ARYL(OR HETEROCYCLO)-3-SUBSTITUTED-2-THIOXO (OR OXO)-5-PYRIMIDINECARBOXYLIC ACIDS AND ESTERS E.R. Squibb & Sons, Inc. (US) 1990-12-05 EP disclosed
EP-0236902-A1 1,2,3,4-tetrahydro-6-substituted-4-aryl(or heterocyclo)-3-substituted-2-thioxo (or oxo)-5-pyrimidinecarboxylic acids and esters E.R. Squibb & Sons, Inc. (US) 1987-09-16 EP disclosed
US-4684655-A 1,2,3,4-tetrahydro-6-substituted-4-aryl-3-substituted-2-thioxo(or oxo)-5-pyrimidinecarboxylic acids and esters and use thereof to lower blood pressure E. R. SQUIBB & SONS, INC. (US) 1987-08-04 US disclosed