SCHEMBL6589102

SCHEMBL6589102

CC(C)(C#N)c1nsc2ccc([N+](=O)[O-])cc12

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 1/20 0.37
TXNRD3 Q86VQ6 1/20 0.37
TXNRD2 Q9NNW7 1/20 0.37
ALDH1A1 P00352 5/20 0.36
SMN1; SMN2 Q16637 3/20 0.36
POLB P06746 3/20 0.36
MAPT P10636 2/20 0.36
L3MBTL1 Q9Y468 2/20 0.36
MEN1 O00255 1/20 0.36
PKM P14618 1/20 0.36
NPY1R P25929 1/20 0.36
NPY2R P49146 1/20 0.36
KMT2A Q03164 1/20 0.36
HPGD P15428 1/20 0.36
HTT P42858 1/20 0.36
LMNA P02545 1/20 0.36
RAB9A P51151 1/20 0.36
NPSR1 Q6W5P4 1/20 0.36
VCAM1 P19320 1/20 0.35
G6PD P11413 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
SCHEMBL7817467 0.77 TXNRD1 (0.44) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2
Acetonitrile SCHEMBL27574084 0.77 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2
SCHEMBL6587072 0.76 VCAM1 (0.43) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2
SCHEMBL31165708 0.74 SMN1; SMN2 (0.46) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2
SCHEMBL4040996 0.74 SMN1; SMN2 (0.46) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2
SCHEMBL6586971 0.73 MAPT (0.41) ALDH1A1SMN1; SMN2POLBMAPTL3MBTL1
SCHEMBL6585360 0.73 TXNRD1 (0.39) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2
SCHEMBL6593050 0.73 KDR (0.38) TXNRD1TXNRD3TXNRD2SMN1; SMN2POLB
SCHEMBL216931 0.71 ALDH1A1 (0.46) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2
SCHEMBL6589360 0.71 TXNRD1 (0.49) TXNRD1TXNRD3TXNRD2ALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1150962-B1 PROCESS FOR THE PREPARATION OF 6-(PERFLUOROALKYL)URACIL COMPOUNDS FROM CARBAMATE COMPOUNDS AMERICAN CYANAMID CO (US) 2004-04-28 EP disclosed
EP-0908457-B1 3-(1,2-benzisothiazol- and isoxazol-5-Y1)-2,4(1H,3H)-pyrimidinedione or thione and 3-(1,2-benzisothiazol- and isoxazol-5-y1)-4(3H)-pyrimidinone or thione herbicidal agents BASF AG (DE) 2002-11-13 EP disclosed
US-6355796-B1 REACTING BETA-AMINO-BETA-(PERFLUOROALKYL)ACRYLATE COMPOUND WITH BASE AND CARBAMOYL CHLORIDE COMPOUND TO FORM UREA COMPOUND, REACTING UREA COMPOUND WITH PHOSPHORUS PENTAHALIDE OR OXALYL HALIDE BASF AKTIENGESELLSCHAFT (DE) 2002-03-12 US disclosed
EP-1171427-A1 PROCESS FOR THE PREPARATION OF 6-(PERFLUOROALKYL) URACIL COMPOUNDS FROM UREA COMPOUNDS AMERICAN CYANAMID COMPANY (US) 2002-01-16 EP disclosed
EP-1169308-A1 PROCESSES AND INTERMEDIATES FOR THE PREPARATION OF 1,3-OXAZIN-6-ONES AND URACILS BASF AKTIENGESELLSCHAFT (DE) 2002-01-09 EP disclosed
US-6313295-B1 REACTING CARBAMATE WITH AMINE; CYCLIZATION, ALKYLATION BASF AKTIENGESELLSCHAFT (DE) 2001-11-06 US disclosed
US-6191275-B1 REACTING ETHYL 3-((N,N-DIMETHYLCARBAMOYL)AMINO)-4,4,4-TRIFLUOROCROTONATE, FOR EXAMPLE WITH AMINO COMPOUNDS IN ACID OR BASE TO FORM HERBICIDES OF FORMULA 1-(OPTIONALLY ALKYL), 3-(SUBSTITUTED),6-(PERFLUOROALKYL)-1H,4H-PYRIMIDINE-2,4-DIONE AMERICAN CYANAMID COMPANY 2001-02-20 US disclosed
US-6156700-A 3-(1,2-Benzisothiazol- and isoxazol-5-yl)-2,4(1H,3H)-pyrimidinedione or thione and 3-(1,2-benzisothiazol- and isoxazol-5-yl)-4(3H)-pyrimidinone or thione herbicidal agents AMERICAN CYANMID COMPANY (US) 2000-12-05 US disclosed
US-6140270-A BY REACTING THEM WITH AN AMINE COMPOUND AND AN ACID OR BASE; HERBICIDES AMERICAN CYANAMID COMPANY 2000-10-31 US disclosed
WO-2000049004-A1 PROCESS FOR THE PREPARATION OF 6-(PERFLUOROALKYL) URACIL COMPOUNDS FROM UREA COMPOUNDS AMERICAN CYANAMID COMPANY (US) 2000-08-24 WO disclosed
WO-2000049002-A1 PROCESSES AND INTERMEDIATES FOR THE PREPARATION OF 1,3-OXAZIN-6-ONES AND URACILS AMERICAN CYANAMID COMPANY (US) 2000-08-24 WO disclosed
EP-0908457-A1 3-(1,2-benzisothiazol- and isoxazol-5-Y1)-2,4(1H,3H)-pyrimidinedione or thione and 3-(1,2-benzisothiazol- and isoxazol-5-y1)-4(3H)-pyrimidinone or thione herbicidal agents American Cyanamid Company (US) 1999-04-14 EP disclosed