SCHEMBL9044494

SCHEMBL9044494

COc1cccc2[nH]c(-c3ccccc3[N+](=O)[O-])nc12

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MGAM O43451 1/20 0.71
GAA P10253 1/20 0.71
SI P14410 1/20 0.71
MGAM2 Q2M2H8 1/20 0.71
PARP1 P09874 1/20 0.54
ALDH1A1 P00352 2/20 0.53
TP53 P04637 1/20 0.53
CYP3A4 P08684 1/20 0.53
CYP2D6 P10635 1/20 0.53
HPGD P15428 1/20 0.53
ALOX15 P16050 1/20 0.53
CYP2C19 P33261 1/20 0.53
CBFB Q13951 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
HSD17B10 Q99714 1/20 0.53
PKN1 Q16512 1/20 0.50
PKN2 Q16513 1/20 0.50
TDP1 Q9NUW8 1/20 0.50
AMY1A P0DUB6 2/20 0.49
PTGES O14684 1/20 0.48

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
SCHEMBL4564392 0.90 MGAM (0.64) MGAMGAASIMGAM2PARP1
SCHEMBL6511414 0.83 MGAM (1.00) MGAMGAASIMGAM2CBFB
SCHEMBL9044504 0.80 GUSB (0.56) MGAMGAASIMGAM2ALDH1A1
SCHEMBL7718410 0.79 MGAM (0.69) MGAMGAASIMGAM2PARP1
SCHEMBL28425038 0.79 TNKS (0.72) GAAPARP1ALDH1A1TP53CYP3A4
SCHEMBL7719023 0.79 MGAM (0.69) MGAMGAASIMGAM2PARP1
SCHEMBL1170818 0.78 CBFB (0.69) MGAMGAASIMGAM2PARP1
SCHEMBL9045167 0.78 PARP1 (0.60) MGAMGAASIMGAM2PARP1
SCHEMBL7129510 0.77 PKN1 (0.53) MGAMGAASIMGAM2PARP1
SCHEMBL29412040 0.77 PARP1 (0.66) MGAMGAASIMGAM2PARP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0700906-A1 Heterocyclic derivatives of N-phenylamides BRISTOL-MYERS SQUIBB COMPANY (US) 1996-03-13 EP disclosed
US-5496826-A ANTICONVULSANTS, MELATONERGIC AGENTS BRISTOL-MYERS SQUIBB COMPANY (US) 1996-03-05 US disclosed