SCHEMBL4414404

SCHEMBL4414404

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

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 3/20 0.39
BLM P54132 2/20 0.39
MEN1 O00255 1/20 0.39
HBB P68871 1/20 0.39
KMT2A Q03164 1/20 0.39
HIF1A Q16665 1/20 0.39
ADRA2A P08913 1/20 0.36
ADRA1A P35348 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
PTGS2 P35354 2/20 0.36
PTGS1 P23219 1/20 0.36
GSTP1 P09211 1/20 0.36
GSTM2 P28161 1/20 0.36
EGLN1 Q9GZT9 3/20 0.35
MAPT P10636 1/20 0.35
KDM6B O15054 1/20 0.35
KDM5C P41229 1/20 0.35
PHF8 Q9UPP1 1/20 0.35
KDM2A Q9Y2K7 1/20 0.35
NPC1 O15118 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
SCHEMBL4418157 0.92 ADRA2A (0.41) BLMADRA2AADRA1ATDP1PTGS2
SCHEMBL28355112 0.89 GSTP1 (0.39) LMNABLMMEN1HBBKMT2A
SCHEMBL396669 0.89 CA12 (0.42) LMNABLMMEN1HBBKMT2A
SCHEMBL20552956 0.84 LMNA (0.41) LMNABLMMEN1HBBKMT2A
SCHEMBL409092 0.81 LMNA (0.53) LMNABLMADRA2AADRA1ATDP1
SCHEMBL23036025 0.80 CA12 (0.43) BLMADRA2AADRA1ATDP1PTGS2
SCHEMBL14697023 0.80 CA12 (0.46) BLMADRA2AADRA1ATDP1PTGS2
SCHEMBL457977 0.79
SCHEMBL22958468 0.79 ALDH1A1 (0.43) LMNAPTGS2PTGS1GSTP1GSTM2
SCHEMBL30207417 0.79 LMNA (0.50) LMNABLMADRA2AADRA1ATDP1

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 14 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
US-7282519-B2 Nitrosated and nitrosylated diuretic compounds, compositions and methods of use NITROMED, INC. (US) 2007-10-16 US 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
US-20050059655-A1 Nitrosated and nitrosylated diuretic compounds, compositions and methods of use NITROMED, INC. (US) 2005-03-17 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-20200069674-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF HTR2A, HTR2C, CYP3A43 LMNA 1421/4885BLM 1267/4885MEN1 3248/4885
US-20200261442-A1 TARGETED DRUG RESCUE WITH NOVEL COMPOSITIONS, COMBINATIONS, AND METHODS THEREOF HTR2C, HTR2A, HTR3A LMNA 2085/4885BLM 1607/4885MEN1 3011/4885
US-20050059655-A1 Nitrosated and nitrosylated diuretic compounds, compositions and methods of use REN, NOS1, NOS3 LMNA 615/4885BLM 4052/4885MEN1 765/4885

“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.