SCHEMBL4629343

SCHEMBL4629343

C=CC[C@@H](NC(C)=O)C(C)C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.35
ALDH1A1 P00352 2/20 0.35
CA1 P00915 1/20 0.34
CA2 P00918 1/20 0.34
CA7 P43166 1/20 0.34
LMNA P02545 1/20 0.33
MMP1 P03956 1/20 0.33
MMP2 P08253 1/20 0.33
MMP3 P08254 1/20 0.33
MMP7 P09237 1/20 0.33
PLA2G2C Q5R387 1/20 0.33
MAPT P10636 2/20 0.32
KDM4E B2RXH2 1/20 0.32
THRB P10828 1/20 0.32
ALOX15 P16050 1/20 0.32
NFKB1 P19838 1/20 0.32
PTGS2 P35354 1/20 0.32
THPO P40225 1/20 0.32
RECQL P46063 1/20 0.32
BLM P54132 1/20 0.32

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
SCHEMBL5434934 1.00 TSHR (0.35) TSHRALDH1A1CA1CA2CA7
SCHEMBL20015699 0.86 MAPT (0.37) TSHRALDH1A1LMNAPLA2G2CMAPT
SCHEMBL14460006 0.81 ALDH1A1 (0.37) TSHRALDH1A1LMNAPLA2G2CTRPV1
SCHEMBL16994166 0.78
SCHEMBL10596836 0.76 KDM4E (0.35) TSHRALDH1A1LMNAPLA2G2CMAPT
SCHEMBL14350678 0.73 MAPT (0.42) ALDH1A1CA1CA2CA7MAPT
SCHEMBL11069078 0.73 MAPT (0.42) ALDH1A1CA1CA2CA7MAPT
SCHEMBL11915410 0.73 ALDH1A1 (0.40) TSHRALDH1A1CA1CA2CA7
SCHEMBL11069069 0.73 ALDH1A1 (0.40) ALDH1A1CA1CA2CA7MAPT
SCHEMBL8437778 0.73 ALDH1A1 (0.40) TSHRALDH1A1CA1CA2CA7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1694630-B1 METHOD FOR PRODUCING CHIRAL OR ENANTIOMER-ENRICHED BETA-AMINO ACIDS, -ALDEHYDES, -KETONES AND GAMMA-AMINO ALCOHOLS DSM FINE CHEM AUSTRIA GMBH (AT) 2008-05-07 EP disclosed
US-20070123589-A1 Method for producing chiral or enantiomer-enriched beta-amino acids, aldehydes, ketones and gama-amino alcohols DSM FINE CHEMICALS AUSTRIA NFG GMBH & CO KG (AT) 2007-05-31 US disclosed
EP-1694630-A1 IMPROVED METHOD FOR PRODUCING CHIRAL OR ENANTIOMER-ENRICHED BETA-AMINO ACIDS, -ALDEHYDES, -KETONES AND GAMMA-AMINO ALCOHOLS DSM Fine Chemicals Austria Nfg GmbH & Co KG (AT) 2006-08-30 EP disclosed
WO-2005063682-A1 IMPROVED METHOD FOR PRODUCING CHIRAL OR ENANTIOMER-ENRICHED BETA-AMINO ACIDS, -ALDEHYDES, -KETONES AND GAMMA-AMINO ALCOHOLS DSM FINE CHEMICALS AUSTRIA NFG GMBH & CO KG (AT) 2005-07-14 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 (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-20070123589-A1 Method for producing chiral or enantiomer-enriched beta-amino acids, aldehydes, ketones and gama-amino alcohols GLRA1, GLRB, GLRA2 TSHR 1197/4885ALDH1A1 97/4885CA1 786/4885

“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.