SCHEMBL4358181

SCHEMBL4358181

CS(=O)(=O)c1ccc(C(=O)CC=O)c([N+](=O)[O-])c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.46
MAPT P10636 3/20 0.46
KMT2A Q03164 3/20 0.46
RAB9A P51151 3/20 0.46
LMNA P02545 3/20 0.46
MEN1 O00255 2/20 0.46
NPC1 O15118 2/20 0.46
MAPK1 P28482 2/20 0.46
MITF O75030 1/20 0.46
HTT P42858 1/20 0.46
CCR6 P51684 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
KDM4E B2RXH2 1/20 0.46
ALDH3A1 P30838 3/20 0.44
ERN1 O75460 1/20 0.43
GAA P10253 1/20 0.42
PKM P14618 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
FLT1 P17948 1/20 0.39
FLT4 P35916 1/20 0.39

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
SCHEMBL21385706 0.84 ALDH1A1 (0.49) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL8491250 0.82 ALDH3A1 (0.51) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL1202449 0.79 ALDH1A1 (0.56) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL18287474 0.79 ALDH3A1 (0.53) ALDH1A1MAPTKMT2ARAB9ALMNA
Hydrogen Peroxide SCHEMBL28991385 0.79 ALDH1A1 (0.56) ALDH1A1MAPTKMT2ARAB9ALMNA
Malonaldehyde SCHEMBL27607364 0.78 ALDH1A1 (0.47) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL366474 0.78 ALDH1A1 (0.51) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL28435633 0.78 ALDH1A1 (0.55) ALDH1A1MAPTKMT2ARAB9ALMNA
SCHEMBL2084156 0.78 ALDH1A1 (0.51) ALDH1A1MAPTKMT2ARAB9ALMNA
Lithium Ion SCHEMBL29035600 0.78 ALDH1A1 (0.51) ALDH1A1MAPTKMT2ARAB9ALMNA

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-1561474-A1 Alpha-hydroxy sulfonate aldehydes, germicidal compositions containing the alpha-hydroxy sulfonate aldehydes, or mixtures of alpha-hydroxy sulfonate aldehydes and phthalaldehydes, and methods of using the compounds of compositions for disinfection or sterilization Ethicon, Inc. (US) 2005-08-10 EP claimed
US-20050171201-A1 Alpha-hydroxy sulfonate aldehydes, germicidal compositions containing the alpha-hydroxy sulfonate aldehydes, or mixtures of alpha-hydroxy sulfonate aldehydes and phthalaldehydes, and methods of using the compounds or compositions for disinfection or sterilization ETHICON, INC. 2005-08-04 US claimed
US-7476767-B2 Alpha-hydroxy sulfonate aldehydes, germicidal compositions containing the alpha-hydroxy sulfonate aldehydes, or mixtures of alpha-hydroxy sulfonate aldehydes and phthalaldehydes, and methods of using the compounds or compositions for disinfection or sterilization ETHICON, INC. (US) 2009-01-13 US disclosed
US-7390837-B2 Germicidal compositions containing phenylmalonaldehyde-type compounds, or mixtures of phenylmalonaldehyde-type compounds and phthalaldehydes, and methods of using such compositions for disinfection or sterilization ETHICON, INC. (US) 2008-06-24 US disclosed
EP-1561475-A1 Germicidal compositions containing halogenated phthalaldehydes, and methods of using such compositions for disinfection or sterilization ETHICON, INC. (US) 2005-08-10 EP disclosed
EP-1561478-A1 Germicidal compositions containing phenylmalonaldehyde-type compounds and methods of using such compositions for disinfection or sterilization ETHICON, INC. (US) 2005-08-10 EP disclosed
EP-1561474-A1 Alpha-hydroxy sulfonate aldehydes, germicidal compositions containing the alpha-hydroxy sulfonate aldehydes, or mixtures of alpha-hydroxy sulfonate aldehydes and phthalaldehydes, and methods of using the compounds of compositions for disinfection or sterilization Ethicon, Inc. (US) 2005-08-10 EP disclosed
US-20050171216-A1 Germicidal compositions containing phthalaldehyde mixtures and methods of using such compositions for disinfection or sterilization ETHICON, INC. 2005-08-04 US disclosed
US-20050171215-A1 Germicidal compositions containing halogenated phthalaldehyes, and methods of using such compositions for disinfection or sterilization ETHICON, INC. 2005-08-04 US disclosed
US-20050171121-A1 Germicidal compositions containing phenylmalonaldehyde-type compounds, or mixtures of phenylmalonaldehyde-type compounds and phthalaldehydes, and methods of using such compositions for disinfection or sterilization ETHICON, INC. 2005-08-04 US disclosed
US-20050171201-A1 Alpha-hydroxy sulfonate aldehydes, germicidal compositions containing the alpha-hydroxy sulfonate aldehydes, or mixtures of alpha-hydroxy sulfonate aldehydes and phthalaldehydes, and methods of using the compounds or compositions for disinfection or sterilization ETHICON, INC. 2005-08-04 US disclosed
EP-1559435-A1 Germicidal compositions containing phthalaldehyde mixtures and methods of using such compositions for disinfection or sterilization Ethicon, Inc. (US) 2005-08-03 EP disclosed
EP-1559704-A1 Synthesis of 4-substituted phthalaldehyde ETHICON, INC. (US) 2005-08-03 EP disclosed
US-6891069-B1 Synthesis of 4-substituted phthalaldehyde ETHICON, INC. (US) 2005-05-10 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 (4 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-20050171216-A1 Germicidal compositions containing phthalaldehyde mixtures and methods of using such compositions for disinfection or sterilization ALPG, DDT, DHODH ALDH1A1 39/4885MAPT 2011/4885KMT2A 1763/4885
US-20050171215-A1 Germicidal compositions containing halogenated phthalaldehyes, and methods of using such compositions for disinfection or sterilization ALPG, G6PD, PGLS ALDH1A1 100/4885MAPT 1476/4885KMT2A 841/4885
US-20050171201-A1 Alpha-hydroxy sulfonate aldehydes, germicidal compositions containing the alpha-hydroxy sulfonate aldehydes, or mixtures of alpha-hydroxy sulfonate aldehydes and phthalaldehydes, and methods of using the compounds or compositions for disinfection or sterilization TST, STS, BPNT1 ALDH1A1 7/4885MAPT 3752/4885KMT2A 2048/4885
US-20050171121-A1 Germicidal compositions containing phenylmalonaldehyde-type compounds, or mixtures of phenylmalonaldehyde-type compounds and phthalaldehydes, and methods of using such compositions for disinfection or sterilization APEH, ALPG, DDT ALDH1A1 17/4885MAPT 3629/4885KMT2A 1135/4885

“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.