SCHEMBL3326102

SCHEMBL3326102

CC(C)C(C=O)CC[N+](=O)[O-]

nearest known ligand 0.34

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.34
TDP1 Q9NUW8 1/20 0.32
TSHR P16473 1/20 0.31

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
SCHEMBL12122090 1.00 ALDH1A1 (0.34) ALDH1A1TDP1TSHR
SCHEMBL12341104 1.00 ALDH1A1 (0.34) ALDH1A1TDP1TSHR
SCHEMBL3328176 0.77
SCHEMBL13337061 0.77
SCHEMBL12122091 0.77
SCHEMBL5820203 0.71
SCHEMBL14670011 0.71 CPA1 (0.36) ALDH1A1TDP1
SCHEMBL265274 0.71
SCHEMBL240166 0.69
SCHEMBL1566961 0.69 ADH1B (0.31)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8637696-B2 Methods for preparing amides and amino acids WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2014-01-28 US disclosed
US-20130030210-A1 METHODS FOR PREPARING AMIDES AND AMINO ACIDS WISCONSIN ALUMNI RESEARCH FOUNDATION (US) 2013-01-31 US disclosed
US-8338620-B2 Methods for the production of C-8 lactam lactone compounds NOVARTIS AG (CH) 2012-12-25 US disclosed
US-20100130749-A1 METHODS NODEN PHARMA DAC (IE) 2010-05-27 US disclosed
CN-101679213-A New methods NOVARTIS AG 2010-03-24 CN disclosed
EP-2142497-A1 NEW METHODS Novartis Ag (CH) 2010-01-13 EP disclosed
WO-2008119804-A1 NEW METHODS NOVARTIS AG (CH) 2008-10-09 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-20130030210-A1 METHODS FOR PREPARING AMIDES AND AMINO ACIDS DNPEP, PTMS, QPCT ALDH1A1 733/4885TDP1 3083/4885TSHR 3779/4885
US-20100130749-A1 METHODS REN, AGTR1, AGTR2 ALDH1A1 355/4885TDP1 3622/4885TSHR 1981/4885

“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.