SCHEMBL5507413

SCHEMBL5507413

CC(=O)OCc1c(I)cc2c(c1[N+](=O)[O-])CCCC2NC(=O)C(F)(F)F

nearest known ligand 0.34

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.32
MAPT P10636 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
CYP11B1 P15538 7/20 0.32
CYP11B2 P19099 7/20 0.32
TAS1R3 Q7RTX0 2/20 0.31
TAS1R1 Q7RTX1 2/20 0.31
TAS1R2 Q8TE23 2/20 0.31
HTT P42858 1/20 0.31
NCOA1 Q15788 1/20 0.31
NCOA3 Q9Y6Q9 1/20 0.31
LMNA P02545 1/20 0.31
GAA P10253 1/20 0.31
KDM4E B2RXH2 1/20 0.30
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30

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
SCHEMBL3537170 0.83 TAS1R3 (0.37) POLBMAPTTDP1CYP11B1CYP11B2
SCHEMBL3537172 0.83 TAS1R3 (0.37) POLBMAPTTDP1CYP11B1CYP11B2
SCHEMBL3534961 0.76 POLB (0.40) POLBMAPTTDP1HTTKDM4E
SCHEMBL3534959 0.76 POLB (0.40) POLBMAPTTDP1HTTKDM4E
SCHEMBL5200548 0.72 HSD17B2 (0.38) CYP11B1CYP11B2TAS1R3TAS1R1TAS1R2
SCHEMBL5200541 0.72 HSD17B2 (0.38) CYP11B1CYP11B2TAS1R3TAS1R1TAS1R2
SCHEMBL5950467 0.70 HSD17B2 (0.38) POLBCYP11B1CYP11B2TAS1R3TAS1R1
SCHEMBL3534846 0.70 BDKRB1 (0.44) TAS1R3TAS1R1TAS1R2
SCHEMBL5950470 0.70 HSD17B2 (0.38) POLBCYP11B1CYP11B2TAS1R3TAS1R1
SCHEMBL3534842 0.70 BDKRB1 (0.44) TAS1R3TAS1R1TAS1R2

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-1817294-A1 1,2,3,4-TETRAHYDROPYRAZIN-2-YL ACETAMIDES AND THEIR USE AS BRADYKININ ANTAGONISTS FOR THE TREATMENT OF INFLAMMATION RELATED DISORDERS Amgen Inc. (US) 2007-08-15 EP disclosed
WO-2006019975-A1 1,2,3,4-TETRAHYDROPYRAZIN-2-YL ACETAMIDES AND THEIR USE AS BRADYKININ ANTAGONISTS FOR THE TREATMENT OF INFLAMMATION RELATED DISORDERS AMGEN INC. (US) 2006-02-23 WO disclosed