SCHEMBL5143523

SCHEMBL5143523

CCOC(=O)CC(=O)C(C(=O)OCC)c1cccs1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.46
MMP8 P22894 1/20 0.41
NPSR1 Q6W5P4 3/20 0.39
PKM P14618 1/20 0.39
MGAM O43451 1/20 0.39
GAA P10253 1/20 0.39
SI P14410 1/20 0.39
MGAM2 Q2M2H8 1/20 0.39
MEN1 O00255 3/20 0.39
KMT2A Q03164 3/20 0.39
L3MBTL1 Q9Y468 3/20 0.39
NPC1 O15118 2/20 0.39
POLB P06746 1/20 0.39
ESR2 Q92731 1/20 0.39
HPGD P15428 3/20 0.38
KDM4E B2RXH2 2/20 0.38
TSHR P16473 3/20 0.38
SMN1; SMN2 Q16637 1/20 0.37
RAB9A P51151 1/20 0.37
MAPT P10636 2/20 0.37

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
SCHEMBL1432886 0.86 MMP8 (0.45) ALDH1A1MMP8PKMGAAMEN1
Hydrochloric Acid SCHEMBL28191013 0.83 MMP8 (0.43) ALDH1A1MMP8PKMGAAMEN1
SCHEMBL12264634 0.83 MMP8 (0.43) ALDH1A1MMP8PKMGAAMEN1
SCHEMBL6317495 0.82 MMP8 (0.42) ALDH1A1MMP8PKMGAAKMT2A
SCHEMBL5145181 0.79 ALDH1A1 (0.40) ALDH1A1MMP8PKMGAAMEN1
Pyridine SCHEMBL28854067 0.78 MMP8 (0.42) ALDH1A1MMP8NPSR1PKMGAA
SCHEMBL2474796 0.77 NPC1 (0.47) ALDH1A1MMP8MGAMGAASI
SCHEMBL26066472 0.76 ALDH1A1 (0.45) ALDH1A1MMP8PKMKMT2AL3MBTL1
SCHEMBL5141926 0.76 MMP8 (0.65) ALDH1A1MMP8MGAMGAASI
SCHEMBL3407961 0.75 ALOX5 (0.45) ALDH1A1GAAMEN1KMT2ANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7301031-B2 Methods for producing hydroxy amino acids, esters, and derivatives thereof BIOCATALYTICS, INC. (US) 2007-11-27 US disclosed
US-7081535-B2 Hydroxy-amino acids BIOCATALYTICS, INC. (US) 2006-07-25 US disclosed
US-20050192439-A1 Methods for producing hydroxy amino acids, esters, and derivatives thereof CODEXIS, INC. 2005-09-01 US disclosed
US-20050100993-A1 Methods for producing hydroxy amino acids and derivatives thereof BIOCATALYTICS, INC. 2005-05-12 US disclosed
US-6833471-B2 Contacting beta-ketodiester having ketone and two esters with a ketoreductase under conditions permitting reduction of ketone to alcohol, regioselectively hydrolyzing one of ester groups to acid, converting acid or ester to amine BIOCATALYTICS, INC. 2004-12-21 US disclosed
US-20040053377-A1 Methods for producing hydroxy amino acids and derivatives thereof CODEXIS, INC. 2004-03-18 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-20040053377-A1 Methods for producing hydroxy amino acids and derivatives thereof HMGCR, HSD17B12, BCKDK ALDH1A1 514/4885MMP8 2298/4885NPSR1 2146/4885
US-20050100993-A1 Methods for producing hydroxy amino acids and derivatives thereof ALDH7A1, BCKDK, HSD17B12 ALDH1A1 130/4885MMP8 2240/4885NPSR1 1943/4885
US-20050192439-A1 Methods for producing hydroxy amino acids, esters, and derivatives thereof ALDH7A1, BCKDK, ADH5 ALDH1A1 135/4885MMP8 2236/4885NPSR1 1432/4885

“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.