SCHEMBL4548427

SCHEMBL4548427

C=CC(C)CC(=O)OCCC

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.37
HPGD P15428 1/20 0.37
HCAR2 Q8TDS4 1/20 0.37
NAAA Q02083 1/20 0.34
DGKA P23743 1/20 0.34
ALDH1A1 P00352 4/20 0.34
TDP1 Q9NUW8 1/20 0.34
MAPT P10636 1/20 0.33
MAPK1 P28482 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
LMNA P02545 1/20 0.32
ATM Q13315 1/20 0.31
GLA P06280 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
SCHEMBL13435847 0.84 MGAM (0.44) TSHRALDH1A1TDP1LMNA
SCHEMBL9796702 0.84 MGAM (0.44) TSHRALDH1A1TDP1LMNA
SCHEMBL19443221 0.79 TSHR (0.37) TSHRHPGDHCAR2NAAADGKA
SCHEMBL27163809 0.78 TSHR (0.53) TSHRALDH1A1TDP1MAPTMAPK1
SCHEMBL133737 0.77 MMP1 (0.42) HCAR2NAAADGKAALDH1A1TDP1
SCHEMBL27419140 0.77 NAAA (0.47) TSHRHPGDHCAR2NAAADGKA
SCHEMBL28676786 0.75 HSD17B10 (0.43) HCAR2NAAADGKAALDH1A1TDP1
SCHEMBL28771817 0.75 HSD17B10 (0.43) HCAR2NAAADGKAALDH1A1TDP1
SCHEMBL1455380 0.75 HSD17B10 (0.43) HCAR2NAAADGKAALDH1A1TDP1
SCHEMBL161790 0.75

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-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. (US) 2012-07-12 US disclosed
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME CORP. (US) 2012-07-12 US disclosed
US-8168649-B2 Niacin receptor agonists, compositions containing such compounds and methods of treatment Merk Sharp & Dohme Corp. (US) 2012-05-01 US disclosed
US-8168649-B2 Niacin receptor agonists, compositions containing such compounds and methods of treatment Merk Sharp & Dohme Corp. (US) 2012-05-01 US disclosed
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME LLC 2010-06-10 US disclosed
US-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment MERCK SHARP & DOHME LLC 2010-06-10 US disclosed
WO-2007002557-A1 NIACIN RECEPTOR AGONISTS, COMPOSITIONS CONTAINING SUCH COMPOUNDS AND METHODS OF TREATMENT MERCK & CO., INC. (US) 2007-01-04 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-20100144778-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, GPR119 TSHR 735/4885HPGD 149/4885HCAR2 2/4885
US-20120178750-A1 Niacin Receptor Agonists, Compositions Containing Such Compounds and Methods of Treatment HCAR1, HCAR2, FFAR1 TSHR 727/4885HPGD 159/4885HCAR2 2/4885

“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.