SCHEMBL1812413

SCHEMBL1812413

C=CC[C@@H](C)[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.45
ALDH1A1 P00352 4/20 0.44
NPSR1 Q6W5P4 2/20 0.43
POLB P06746 1/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
ALOX15 P16050 1/20 0.41
MAPK1 P28482 1/20 0.41
HTT P42858 1/20 0.41
PLAU P00749 1/20 0.41
ELANE P08246 1/20 0.41
LMNA P02545 1/20 0.40
KDM4E B2RXH2 1/20 0.40
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
L3MBTL1 Q9Y468 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
SCHEMBL1811054 1.00 TP53 (0.45) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL1808319 1.00 TP53 (0.45) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL1810083 1.00 TP53 (0.45) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL11929781 1.00 TP53 (0.45) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL1808079 0.93 TP53 (0.43) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL1808581 0.93 TP53 (0.43) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL17237482 0.93 TP53 (0.43) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL17237483 0.82 TP53 (0.48) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL11929784 0.82 TP53 (0.48) TP53ALDH1A1NPSR1POLBSMN1; SMN2
SCHEMBL14445468 0.82 ALDH1A1 (0.46) TP53ALDH1A1NPSR1POLBMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9272983-B2 2-amino-3-methyl-hex-5-enoic acid and its use in the production of peptides including bacitracins XELLIA PHARMACEUTICALS APS (DK) 2016-03-01 US disclosed
US-20160031798-A1 2-AMINO-3-METHYL-HEX-5-ENOIC ACID AND ITS USE IN THE PRODCTION OF PEPTIDES SUCH AS BACITRACINS XELLIA PHARMACEUTICALS APS (DK) 2016-02-04 US disclosed
EP-2493843-A1 2-AMINO-3-METHYL-HEX-5-ENOIC ACID AND ITS USE IN THE PRODUCTION OF PEPTIDES SUCH AS BACITRACINS Xellia Pharmaceuticals ApS (DK) 2012-09-05 EP disclosed
US-20120202968-A1 2-Amino-3-methyl-hex-5-enoic acid and its use in the prodction of peptides such as bacitracins XELLIA PHARMACEUTICALS APS (DK) 2012-08-09 US disclosed
WO-2011051071-A1 2-AMINO-3-METHYL-HEX-5-ENOIC ACID AND ITS USE IN THE PRODUCTION OF PEPTIDES SUCH AS BACITRACINS XELLIA PHARMACEUTICALS APS (DK) 2011-05-05 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-20120202968-A1 2-Amino-3-methyl-hex-5-enoic acid and its use in the prodction of peptides such as bacitracins HM13, PEPD, DNPEP TP53 3696/4885ALDH1A1 2481/4885NPSR1 1965/4885
US-20160031798-A1 2-AMINO-3-METHYL-HEX-5-ENOIC ACID AND ITS USE IN THE PRODCTION OF PEPTIDES SUCH AS BACITRACINS HM13, DNPEP, ENPEP TP53 3759/4885ALDH1A1 2530/4885NPSR1 1929/4885

“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.