SCHEMBL637393

SCHEMBL637393

O=C(OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Oc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.46
CRHBP P24387 1/20 0.46
CRHR2 Q13324 1/20 0.46
HTR2A P28223 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
BCL9 O00512 1/20 0.40
CTNNB1 P35222 1/20 0.40
MGLL Q99685 2/20 0.39
GAA P10253 1/20 0.39
PKM P14618 1/20 0.36
KMT2A Q03164 1/20 0.36
ACHE P22303 1/20 0.36
SLC6A4 P31645 1/20 0.36
PTGS1 P23219 1/20 0.36
PTGS2 P35354 1/20 0.36

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
SCHEMBL400142 0.84 HTR2A (0.51) MAPTCRHBPCRHR2HTR2AL3MBTL1
SCHEMBL398478 0.84 HTR2A (0.53) MAPTCRHBPCRHR2HTR2AL3MBTL1
SCHEMBL1244628 0.84 CA12 (0.50) MAPTCRHBPCRHR2L3MBTL1PKM
SCHEMBL398479 0.84 HTR2A (0.53) MAPTCRHBPCRHR2HTR2AL3MBTL1
SCHEMBL1244517 0.84 CA12 (0.50) MAPTCRHBPCRHR2L3MBTL1PKM
SCHEMBL1242197 0.84 CA12 (0.50) MAPTCRHBPCRHR2L3MBTL1PKM
SCHEMBL3912666 0.83 HTR2A (0.50) MAPTCRHBPCRHR2HTR2AL3MBTL1
SCHEMBL21682593 0.83 PTGS2 (0.36) MAPTCRHBPCRHR2L3MBTL1PTGS1
SCHEMBL18115161 0.82 BCL9 (0.54) MAPTCRHBPCRHR2HTR2AL3MBTL1
SCHEMBL10104180 0.82 BCL9 (0.54) MAPTCRHBPCRHR2HTR2AL3MBTL1

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
EP-2326652-B1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS MERCK SHARP & DOHME (US) 2014-04-16 EP disclosed
US-8119806-B2 Cicletanine derivatives MERCK SHARP & DOHME CORP. (US) 2012-02-21 US disclosed
EP-2326652-A1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS Merck Sharp & Dohme Corp. (US) 2011-06-01 EP disclosed
WO-2010014516-A1 NITRO DERIVATIVES OF FURASEMIDE AND THEIR USE AS DIURETICS MERCK & CO., INC. (US) 2010-02-04 WO disclosed
US-20100029678-A1 DIURETICS MERCK SHARP & DOHME CORP. 2010-02-04 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 (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-20100029678-A1 DIURETICS NR3C2, REN, NR3C1 MAPT 4222/4885CRHBP 870/4885CRHR2 64/4885

“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.