SCHEMBL17039629

SCHEMBL17039629

CCOC(=O)CCN(C(=O)c1ccc(N(C)C(=O)CNc2ccc(C#N)cc2)c(N)c1)c1ccccn1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NQO2 P16083 2/20 0.51
F2 P00734 7/20 0.45
NR1I2 O75469 1/20 0.45
ADORA3 P0DMS8 1/20 0.45
SLC6A2 P23975 1/20 0.45
AGTR1 P30556 1/20 0.45
SLC6A3 Q01959 1/20 0.45
SCN5A Q14524 1/20 0.45
ALDH1A1 P00352 3/20 0.43
MAPK1 P28482 2/20 0.43
KMT2A Q03164 2/20 0.43
MEN1 O00255 1/20 0.43
GAA P10253 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
HSD17B10 Q99714 2/20 0.43
SLC22A2 O15244 1/20 0.40
F10 P00742 1/20 0.40
PLG P00747 1/20 0.40
PLAT P00750 1/20 0.40

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
SCHEMBL17073587 0.93 NQO2 (0.44) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL17073550 0.90 NQO2 (0.62) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL17073567 0.90 NQO2 (0.56) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL17039628 0.81 NQO2 (0.49) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL7950825 0.78 ALDH1A1 (0.56) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL15562470 0.77 NQO2 (0.57) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL15562472 0.77 NQO2 (0.56) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL6780244 0.77 NQO2 (0.70) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL505917 0.77 NQO2 (0.82) NQO2F2NR1I2ADORA3SLC6A2
SCHEMBL15700793 0.76 ALDH1A1 (0.55) NQO2F2NR1I2ADORA3SLC6A2

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
WO-2015132794-A1 IMPROVED PROCESSES FOR THE PREPARATION OF DABIGATRAN ETEXILATE USING NOVEL INTERMEDIATES SYMED LABS LIMITED (IN) 2015-09-11 WO disclosed
WO-2015124764-A1 SYNTHESIS PROCESS OF DABIGATRAN ETEXILATE MESYLATE, INTERMEDIATES OF THE PROCESS AND NOVEL POLYMORPH OF DABIGATRAN ETEXILATE ERREGIERRE S.P.A. (IT) 2015-08-27 WO disclosed