SCHEMBL8434840

SCHEMBL8434840

O=C(OCCN1CCN(C(=O)[C@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HRH2 P25021 1/20 0.41
HRH1 P35367 1/20 0.41
KCNJ1 P48048 3/20 0.40
KCNH2 Q12809 3/20 0.40
KDM4E B2RXH2 2/20 0.38
ALDH1A1 P00352 2/20 0.38
TDP1 Q9NUW8 2/20 0.38
SIGMAR1 Q99720 1/20 0.37
MAPT P10636 1/20 0.37
ATM Q13315 1/20 0.36
DRD3 P35462 1/20 0.36
BCHE P06276 1/20 0.36

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
SCHEMBL8439573 1.00 HRH2 (0.41) HRH2HRH1KCNJ1KCNH2KDM4E
SCHEMBL8437995 1.00 HRH2 (0.41) HRH2HRH1KCNJ1KCNH2KDM4E
Trifluoromethanesulfonic Acid SCHEMBL8435643 0.93 HRH2 (0.37) HRH2HRH1KCNJ1KCNH2KDM4E
SCHEMBL8438088 0.91 KCNJ1 (0.40) HRH2HRH1KCNJ1KCNH2SIGMAR1
SCHEMBL8437967 0.91 KCNJ1 (0.40) HRH2HRH1KCNJ1KCNH2SIGMAR1
SCHEMBL8579479 0.91 KCNJ1 (0.40) HRH2HRH1KCNJ1KCNH2SIGMAR1
SCHEMBL8435945 0.91 KCNJ1 (0.40) HRH2HRH1KCNJ1KCNH2SIGMAR1
Trifluoromethanesulfonic Acid SCHEMBL8544331 0.91 KDM4E (0.35) HRH2HRH1KCNJ1KCNH2KDM4E
SCHEMBL8579333 0.90 KCNJ1 (0.40) HRH2HRH1KCNJ1KCNH2ALDH1A1
SCHEMBL8536750 0.90 KCNJ1 (0.42) HRH2HRH1KCNJ1KCNH2KDM4E

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-5866564-A STABILITY SANKYO COMPANY, LIMITED (JP) 1999-02-02 US disclosed
EP-0518558-B1 1-Methylcarbapenem derivatives, their preparation and their use as antibiotics SANKYO CO (JP) 1998-09-02 EP disclosed
US-5712267-A Carbapenem derivatives, their preparation and their use as antibiotics SANKYO COMPANY,. LIMITED (JP) 1998-01-27 US disclosed
EP-0518558-A1 1-Methylcarbapenem derivatives, their preparation and their use as antibiotics Sankyo Company Limited (JP) 1992-12-16 EP disclosed