SCHEMBL9877402

SCHEMBL9877402

N=C(NCCS)NC(=O)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TGM2 P21980 1/20 0.44
DPP8 Q6V1X1 1/20 0.44
DPP9 Q86TI2 1/20 0.44
ALDH1A1 P00352 2/20 0.43
MAPT P10636 1/20 0.43
RAB9A P51151 1/20 0.43
GAA P10253 1/20 0.42
IDO1 P14902 2/20 0.41
AKR1C3 P42330 1/20 0.41
HTT P42858 2/20 0.40
HTR2A P28223 1/20 0.40

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
SCHEMBL6397529 0.87 DPP8 (0.54) TGM2DPP8DPP9ALDH1A1MAPT
SCHEMBL6397257 0.80 DPP8 (0.57) TGM2DPP8DPP9ALDH1A1MAPT
SCHEMBL27388024 0.79 IDO1 (0.51) DPP8DPP9ALDH1A1MAPTRAB9A
SCHEMBL8439536 0.79 HTT (0.50) ALDH1A1MAPTRAB9AGAAIDO1
SCHEMBL10500161 0.79 DPP8 (0.58) TGM2DPP8DPP9ALDH1A1MAPT
SCHEMBL10756101 0.79 DPP8 (0.59) TGM2DPP8DPP9ALDH1A1MAPT
SCHEMBL27536768 0.78 ALDH1A1 (0.48) ALDH1A1MAPTRAB9AGAAHTT
SCHEMBL2299040 0.77 IDO1 (0.58) ALDH1A1MAPTRAB9AGAAIDO1
SCHEMBL11165857 0.76 IDO1 (0.53) ALDH1A1MAPTRAB9AIDO1AKR1C3
SCHEMBL11161416 0.75 DPP8 (0.55) TGM2DPP8DPP9ALDH1A1MAPT

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-4992542-A Thienamycin antibiotics MERCK & CO., INC. (US) 1991-02-12 US disclosed