SCHEMBL9878052

SCHEMBL9878052

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

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.43
MAPT P10636 1/20 0.43
HTT P42858 2/20 0.43
RAB9A P51151 1/20 0.43
GAA P10253 1/20 0.43
POLB P06746 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
HTR2A P28223 1/20 0.41
L3MBTL1 Q9Y468 3/20 0.40
MAPK1 P28482 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
SCHEMBL9877543 0.84 RAB9A (0.44) ALDH1A1MAPTHTTRAB9AGAA
SCHEMBL6397529 0.79 DPP8 (0.54) ALDH1A1MAPTHTTRAB9AGAA
SCHEMBL9878069 0.77 RAB9A (0.46) ALDH1A1MAPTHTTRAB9AGAA
SCHEMBL9878441 0.77 HTT (0.43) ALDH1A1MAPTHTTRAB9AGAA
SCHEMBL11253472 0.75 IDO1 (0.43) ALDH1A1MAPTHTTRAB9AGAA
SCHEMBL10402671 0.73 IDO1 (0.53) ALDH1A1MAPTHTTRAB9AGAA
SCHEMBL9877402 0.73 TGM2 (0.44) ALDH1A1MAPTHTTRAB9AGAA
SCHEMBL8849150 0.73 IDO1 (0.56) ALDH1A1MAPTHTTRAB9APOLB
SCHEMBL8849145 0.73 IDO1 (0.56) ALDH1A1MAPTHTTRAB9APOLB
SCHEMBL9878050 0.73 ALDH1A1 (0.45) ALDH1A1MAPTHTTRAB9APOLB

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