SCHEMBL9521174

SCHEMBL9521174

O=C(NC1COC([C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)OC1)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 2/20 0.41
DPP8 Q6V1X1 1/20 0.40
DPP9 Q86TI2 1/20 0.40
TDP1 Q9NUW8 1/20 0.37
ATM Q13315 1/20 0.36
ALDH1A1 P00352 1/20 0.36
MAPT P10636 1/20 0.36
HPGD P15428 1/20 0.36
PREP P48147 1/20 0.36
TGM2 P21980 1/20 0.35
RAB9A P51151 2/20 0.34
NPC1 O15118 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
SCHEMBL9258915 0.87 PREP (0.46) TDP1ATMALDH1A1MAPTHPGD
SCHEMBL9263165 0.86 EPHX1 (0.37) EPHX1DPP8DPP9TDP1ATM
SCHEMBL9263370 0.83 PREP (0.43) TDP1ATMALDH1A1MAPTHPGD
SCHEMBL8438227 0.80 DPP8 (0.42) EPHX1DPP8DPP9TDP1ATM
SCHEMBL9020075 0.79 NAAA (0.41) DPP8DPP9TDP1ATMALDH1A1
SCHEMBL9265506 0.78 PREP (0.47) TDP1ATMALDH1A1MAPTHPGD
SCHEMBL9399827 0.78 ALDH1A1 (0.45) DPP8DPP9TDP1ATMALDH1A1
SCHEMBL9362993 0.78 SIGMAR1 (0.43) EPHX1DPP8DPP9ALDH1A1
SCHEMBL8436720 0.78 HSD11B1 (0.45) EPHX1DPP8DPP9TDP1ALDH1A1
SCHEMBL8441215 0.78 HSD11B1 (0.45) EPHX1DPP8DPP9TDP1ALDH1A1

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
EP-0272455-B1 3-Pyrrolidinylthio-1-azabicyclo [3.2.0] hept-2-ene-2-carboxylic acid compounds FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1993-02-10 EP disclosed
US-5138064-A Chemical intermediate for penicillin derivative FUJISAWA PHARMACEUTICAL COMPANY, LTD. (JP) 1992-08-11 US disclosed
US-4921852-A CARBAPENICILLINS FUJISAWA PHARMACEUTICAL COMPANY, LTD. (JP) 1990-05-01 US disclosed
EP-0272455-A1 3-Pyrrolidinylthio-1-azabicyclo [3.2.0] hept-2-ene-2-carboxylic acid compounds FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 1988-06-29 EP disclosed