SCHEMBL4418157

SCHEMBL4418157

O=C(CCC(=O)OCCO[N+](=O)[O-])OCCO[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRA2A P08913 1/20 0.41
ADRA1A P35348 1/20 0.41
MAPT P10636 1/20 0.40
BLM P54132 1/20 0.40
DGKA P23743 1/20 0.39
TDP1 Q9NUW8 2/20 0.36
PTGS2 P35354 3/20 0.36
PTGS1 P23219 2/20 0.36
ALDH1A1 P00352 2/20 0.36
CA12 O43570 1/20 0.35
CA1 P00915 1/20 0.35
CA2 P00918 1/20 0.35
CA4 P22748 1/20 0.35
CA9 Q16790 1/20 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
SCHEMBL4414404 0.92 LMNA (0.39) ADRA2AADRA1AMAPTBLMDGKA
SCHEMBL14697023 0.87 CA12 (0.46) ADRA2AADRA1AMAPTBLMDGKA
SCHEMBL23036025 0.87 CA12 (0.43) ADRA2AADRA1AMAPTBLMDGKA
SCHEMBL874973 0.85 DGKA (0.58) MAPTDGKATDP1ALDH1A1
SCHEMBL20552953 0.81 ALDH1A1 (0.39) ADRA2AADRA1AMAPTBLMALDH1A1
SCHEMBL18242951 0.81 ALDH1A1 (0.39) PTGS2PTGS1ALDH1A1CA12CA1
SCHEMBL396669 0.81 CA12 (0.42) ADRA2AADRA1ABLMPTGS2PTGS1
SCHEMBL28355112 0.81 GSTP1 (0.39) ADRA2AADRA1AMAPTBLMTDP1
SCHEMBL28518046 0.79 DGKA (0.42) ADRA2AADRA1AMAPTBLMDGKA
SCHEMBL10824005 0.79 MGAM (0.41) PTGS2PTGS1CA12CA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1668008-A4 NITROSATED AD NITROSYLATED DIURETIC COMPOUDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2009-02-25 EP claimed
EP-1668008-A2 NITROSATED AD NITROSYLATED DIURETIC COMPOUDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2006-06-14 EP claimed
WO-2005023183-A2 NITROSATED AD NITROSYLATED DIURETIC COMPOUDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2005-03-17 WO claimed
CN-110831584-B Targeted drug rescue with novel compositions, combinations and methods thereof 埃克塞瓦有限责任公司 2023-03-10 CN disclosed
US-20200261442-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF VEPACHEDU SREENIVASARAO (US) 2020-08-20 US disclosed
EP-3618819-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF Exciva GmbH (DE) 2020-03-11 EP disclosed
US-20200069674-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF Exciva GmbH (DE) 2020-03-05 US disclosed
CN-110831584-A Targeted drug rescue with novel compositions, combinations and methods thereof 埃克塞瓦有限责任公司 2020-02-21 CN disclosed
WO-2018204713-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF EXCIVA UG (HAFTUNGSBESCHRÄNKT) (DE) 2018-11-08 WO disclosed
EP-1668008-A4 NITROSATED AD NITROSYLATED DIURETIC COMPOUDS, COMPOSITIONS AND METHODS OF USE NITROMED INC (US) 2009-02-25 EP disclosed
EP-1668008-A2 NITROSATED AD NITROSYLATED DIURETIC COMPOUDS, COMPOSITIONS AND METHODS OF USE Nitromed, Inc. (US) 2006-06-14 EP disclosed
WO-2005023183-A2 NITROSATED AD NITROSYLATED DIURETIC COMPOUDS, COMPOSITIONS AND METHODS OF USE NITROMED, INC. (US) 2005-03-17 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 (2 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-20200069674-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF HTR2A, HTR2C, CYP3A43 ADRA2A 41/4885ADRA1A 110/4885MAPT 3386/4885
US-20200261442-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF HTR2C, HTR2A, HTR3A ADRA2A 64/4885ADRA1A 200/4885MAPT 3208/4885

“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.