Sugi Predict

Sugi Predict / Compounds / SCHEMBL3969162

SCHEMBL3969162

SCHEMBL3969162

[CH2]Oc1cc([N+](=O)[O-])cc2[nH]c(C)nc12

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NPBWR1 P48145 6/20 0.37
▸ MAPT P10636 4/20 0.37
▸ ALDH1A1 P00352 3/20 0.37
▸ HTT P42858 3/20 0.37
▸ SMN1; SMN2 Q16637 3/20 0.37
▸ KMT2A Q03164 3/20 0.37
▸ RAB9A P51151 3/20 0.37
▸ MEN1 O00255 2/20 0.37
▸ NPC1 O15118 2/20 0.37
▸ NFKB1 P19838 2/20 0.37
▸ MAPK1 P28482 2/20 0.37
▸ NFKB2 Q00653 2/20 0.37
▸ RELA Q04206 2/20 0.37
▸ TSHR P16473 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.37
▸ PKM P14618 1/20 0.36
▸ TDP1 Q9NUW8 1/20 0.36
▸ KCNJ1 P48048 1/20 0.36
▸ KDM4E B2RXH2 1/20 0.35
▸ LMNA P02545 2/20 0.35

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
SCHEMBL3970321 0.80 HTT (0.40) NPBWR1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL15022789 0.77 NQO2 (0.48) NPBWR1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL7029112 0.77 HTT (0.48) NPBWR1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL3968210 0.75 HTT (0.62) ALDH1A1HTTCSNK2A1
SCHEMBL7261468 0.75 ALDH1A1 (0.41) NPBWR1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL3964658 0.75 HTT (0.40) NPBWR1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL2921100 0.73 PKM (0.39) NPBWR1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL2919366 0.73 DHODH (0.57) MAPTMAPK1
SCHEMBL12999439 0.73 KMT2A (0.42) MAPTALDH1A1HTTSMN1; SMN2KMT2A
SCHEMBL2916342 0.69 ALDH1A1 (0.44) MAPTALDH1A1SMN1; SMN2KMT2ARAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7595317-B2 Barbituric acid derivatives as inhibitors of TNF-α converting enzyme (TACE) and/or matrix metalloproteinases BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-29 — — US disclosed
US-7294624-B2 Osteoporosis; antiarthritic agents BRISTOL MYERS SQUIBB COMPANY (US) 2007-11-13 — — US disclosed
US-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES DUAN JINGWU 2007-07-19 — — US disclosed
WO-2003053941-A2 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-ALPHA CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-03 — — WO disclosed
WO-2003040103-A1 β-SULFONE DERIVATIVES AS INHIBITORS OF MATRIX METALLOPROTEINASES AND/OR TNF-α CONVERTING ENZYME (TACE) BRISTOL-MYERS SQUIBB COMPANY (US) 2003-05-15 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES TNF, MMP9, MMP3 NPBWR1 350/4885MAPT 2040/4885ALDH1A1 839/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.