SCHEMBL16577856

SCHEMBL16577856

O=C(O)c1cc(N[SH](=O)=O)c(Sc2ccccc2)c([N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 5/20 0.47
▸ GAA P10253 1/20 0.47
▸ HCAR3 P49019 6/20 0.45
▸ HTT P42858 2/20 0.44
▸ MEN1 O00255 3/20 0.44
▸ KMT2A Q03164 3/20 0.44
▸ SMN1; SMN2 Q16637 2/20 0.42
▸ CASP6 P55212 1/20 0.41
▸ ALDH1A1 P00352 2/20 0.40
▸ ABCC9 O60706 1/20 0.40
▸ ABCC8 Q09428 1/20 0.40
▸ KCNJ11 Q14654 1/20 0.40
▸ KCNJ8 Q15842 1/20 0.40
▸ USP47 Q96K76 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
SCHEMBL16577857 0.80 ALDH1A1 (0.40) MAPTGAAHTTMEN1KMT2A
SCHEMBL18993152 0.79 HCAR3 (0.48) MAPTHCAR3MEN1KMT2ASMN1; SMN2
SCHEMBL16577853 0.77 HCAR3 (0.59) MAPTHCAR3MEN1KMT2ASMN1; SMN2
SCHEMBL16577860 0.76 HPSE (0.46) MAPTGAAHCAR3MEN1KMT2A
SCHEMBL19294671 0.76 HCAR3 (0.45) MAPTHCAR3MEN1KMT2ACASP6
SCHEMBL16577869 0.75 LMNA (0.53) HCAR3MEN1KMT2ACASP6
SCHEMBL16577876 0.75 HCAR3 (0.49) MAPTGAAHCAR3MEN1KMT2A
SCHEMBL16577851 0.75 HCAR3 (0.46) MAPTGAAHCAR3MEN1KMT2A
SCHEMBL16577866 0.75 HCAR3 (0.46) MAPTGAAHCAR3MEN1KMT2A
SCHEMBL2879281 0.74 MAPT (0.48) MAPTGAAHCAR3HTTMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170246131-A1 BUMETANIDE ANALOGS, COMPOSITIONS, AND METHODS OF USE NEUROPRO THERAPEUTICS INC (US) 2017-08-31 — — US disclosed
US-9682928-B2 Bumetanide analogs, compositions and methods of use NEUROPRO THERAPEUTICS, INC. (US) 2017-06-20 — — US disclosed
US-20150080350-A1 BUMETANIDE ANALOGS, COMPOSITIONS AND METHODS OF USE NEUROPRO THERAPEUTICS INC. 2015-03-19 — — US disclosed
US-20120004225-A1 BUMETANIDE, FUROSEMIDE, PIRETANIDE, AZOSEMIDE, AND TORSEMIDE ANALOGS, COMPOSITIONS AND METHODS OF USE NEUROTHERAPEUTICS PHARMA, INC. (US) 2012-01-05 — — US 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 (3 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-20170246131-A1 BUMETANIDE ANALOGS, COMPOSITIONS, AND METHODS OF USE SLC6A1, SLC6A13, SLC6A11 MAPT 2457/4885GAA 848/4885HCAR3 280/4885
US-20120004225-A1 BUMETANIDE, FUROSEMIDE, PIRETANIDE, AZOSEMIDE, AND TORSEMIDE ANALOGS, COMPOSITIONS AND METHODS OF USE ABCG2, ABCB1, TRPV1 MAPT 413/4885GAA 2397/4885HCAR3 751/4885
US-20150080350-A1 BUMETANIDE ANALOGS, COMPOSITIONS AND METHODS OF USE SLC6A1, SLC6A13, SLC6A11 MAPT 359/4885GAA 1216/4885HCAR3 465/4885

“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.

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