SCHEMBL8090680

SCHEMBL8090680

COCCOCCOc1cc(NCP(=O)(O)O)c([N+](=O)[O-])cc1C(F)(F)F

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SERPINE1 P05121 1/20 0.47
LMNA P02545 4/20 0.42
ALDH1A1 P00352 7/20 0.39
MAPT P10636 4/20 0.39
KDM4E B2RXH2 3/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
MAPK1 P28482 1/20 0.36
HCAR3 P49019 1/20 0.36
HTT P42858 2/20 0.35
KMT2A Q03164 2/20 0.35
HPGD P15428 1/20 0.35
TSHR P16473 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
S1PR4 O95977 1/20 0.35
AR P10275 1/20 0.34
CHEK1 O14757 1/20 0.34

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
SCHEMBL8091901 0.87 LMNA (0.40) SERPINE1LMNAALDH1A1MAPTKDM4E
SCHEMBL8091742 0.80 SERPINE1 (0.52) SERPINE1LMNAALDH1A1MAPTMAPK1
SCHEMBL8091902 0.80 SERPINE1 (0.49) SERPINE1LMNAALDH1A1MAPTKDM4E
SCHEMBL8091853 0.77 SERPINE1 (0.52) SERPINE1LMNAALDH1A1MAPTKDM4E
SCHEMBL8090611 0.77 SERPINE1 (0.55) SERPINE1LMNAALDH1A1MAPTMAPK1
SCHEMBL8090673 0.77 SERPINE1 (0.55) SERPINE1LMNAALDH1A1MAPTMAPK1
SCHEMBL5563828 0.76 HTT (0.40) LMNAALDH1A1MAPTKDM4ECYP1A2
SCHEMBL8083705 0.76 SERPINE1 (0.49) SERPINE1LMNAMAPTHTTKMT2A
SCHEMBL8123179 0.76 SERPINE1 (0.54) SERPINE1LMNAALDH1A1MAPTCYP1A2
SCHEMBL5562651 0.74 MAPT (0.48) LMNAALDH1A1MAPTCYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6136805-A Quinoxaline dione derivatives, their production and their use in medicaments SCNERING AKTIENGESELLSCHAFT (DE) 2000-10-24 US disclosed