SCHEMBL9039384

SCHEMBL9039384

CN(C)CCC1CCN(C(=O)[C@@H]2C[C@H](S)CN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 0.43

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 2/20 0.39
KMT2A Q03164 1/20 0.37
GRIN2B Q13224 1/20 0.37
ACHE P22303 1/20 0.37
NPBWR1 P48145 1/20 0.36
MCHR1 Q99705 1/20 0.36
ALDH1A1 P00352 2/20 0.36
HTT P42858 1/20 0.36
MAPT P10636 1/20 0.36
HPGD P15428 1/20 0.36
KCNH2 Q12809 1/20 0.36
ENPP2 Q13822 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
SCHEMBL8444881 0.87 GRIN2B (0.36) CCR5GRIN2BALDH1A1HTTMAPT
SCHEMBL9120984 0.86 OPRK1 (0.39) KMT2ANPBWR1MCHR1ALDH1A1
SCHEMBL6939249 0.86 KMT2A (0.41) CCR5KMT2ANPBWR1MCHR1ALDH1A1
SCHEMBL8447213 0.86 GRIN2B (0.37) CCR5KMT2AGRIN2BALDH1A1HTT
SCHEMBL7450103 0.86 GRIN2B (0.37) CCR5KMT2AGRIN2BALDH1A1HTT
SCHEMBL9728223 0.85 DPP8 (0.46) NPBWR1MCHR1
SCHEMBL9040592 0.85 ALDH1A1 (0.41) KMT2ANPBWR1MCHR1ALDH1A1MAPT
SCHEMBL9040433 0.85 ALDH1A1 (0.41) KMT2ANPBWR1MCHR1ALDH1A1MAPT
SCHEMBL9119637 0.84 DPP8 (0.45) KMT2ANPBWR1MCHR1ALDH1A1MAPT
SCHEMBL8449152 0.84 CCR5 (0.36) CCR5GRIN2BALDH1A1HTTMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0442497-B1 Novel beta-lactam compounds and their production SUMITOMO PHARMA (JP) 1996-08-14 EP disclosed
US-5227376-A Quaternary ammonium carbapenem antibiotics SUMITOMO PHARMACEUTICALS CO., LTD. (JP) 1993-07-13 US disclosed
EP-0442497-A1 Novel beta-lactam compounds and their production SUMITOMO PHARMACEUTICALS COMPANY, LIMITED (JP) 1991-08-21 EP disclosed