SCHEMBL9878069

SCHEMBL9878069

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

nearest known ligand 0.50

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 1/20 0.46
DPP8 Q6V1X1 1/20 0.44
DPP9 Q86TI2 1/20 0.44
TGM2 P21980 1/20 0.42
IDO1 P14902 2/20 0.42
ALDH1A1 P00352 3/20 0.41
MAPT P10636 1/20 0.41
HTT P42858 2/20 0.41
GAA P10253 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
NPC1 O15118 1/20 0.39
POLB P06746 1/20 0.39

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 0.93 RAB9A (0.44) RAB9ADPP8DPP9IDO1ALDH1A1
SCHEMBL9877881 0.90 RAB9A (0.46) RAB9ADPP8DPP9TGM2IDO1
SCHEMBL9878619 0.88 RAB9A (0.45) RAB9ADPP8DPP9TGM2IDO1
SCHEMBL6397257 0.82 DPP8 (0.57) RAB9ADPP8DPP9TGM2IDO1
SCHEMBL9878155 0.81 RAB9A (0.48) RAB9ADPP8DPP9ALDH1A1MAPT
SCHEMBL11160866 0.79 RAB9A (0.46) RAB9AIDO1ALDH1A1MAPTSMN1; SMN2
SCHEMBL10756101 0.78 DPP8 (0.59) RAB9ADPP8DPP9TGM2ALDH1A1
SCHEMBL9878052 0.77 ALDH1A1 (0.43) RAB9AALDH1A1MAPTHTTGAA
SCHEMBL9574265 0.77 DPP8 (0.40) RAB9ADPP8DPP9ALDH1A1MAPT
SCHEMBL9574263 0.77 MAPT (0.40) RAB9ADPP8DPP9ALDH1A1MAPT

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