SCHEMBL3881591

SCHEMBL3881591

CCCc1nn(C)c2c(=O)n(CCOc3ccc(SC(C)(C)C(=O)OCC)cc3)c(CC)nc12

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 1/20 0.41
PDE5A O76074 9/20 0.36
PDE6C P51160 1/20 0.36
MAPK14 Q16539 2/20 0.35
ALDH1A1 P00352 3/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
HPGD P15428 1/20 0.35
PDE1A P54750 1/20 0.35
PDE1B Q01064 1/20 0.35
PDE1C Q14123 1/20 0.35
HDAC6 Q9UBN7 5/20 0.33
HDAC1 Q13547 4/20 0.33
HDAC2 Q92769 3/20 0.33
MTOR P42345 1/20 0.33
NPSR1 Q6W5P4 1/20 0.32
POLB P06746 1/20 0.32
ADORA2A P29274 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
SCHEMBL4912505 0.96 PPARA (0.37) PPARAPDE5APDE6CMAPK14ALDH1A1
SCHEMBL3843724 0.93 PPARA (0.40) PPARAPDE5APDE6CMAPK14ALDH1A1
SCHEMBL3850653 0.92 PPARA (0.39) PPARAPDE5APDE6CMAPK14ALDH1A1
SCHEMBL3845349 0.91 MAPK14 (0.36) PPARAPDE5APDE6CMAPK14ALDH1A1
SCHEMBL3850195 0.89 PPARA (0.37) PPARAMAPK14ALDH1A1MEN1KMT2A
SCHEMBL3842898 0.88 PDE5A (0.37) PPARAPDE5APDE6CMAPK14ALDH1A1
SCHEMBL4921755 0.88 PPARA (0.46) PPARAPDE5APDE6CALDH1A1MEN1
SCHEMBL4922962 0.87 MAPK14 (0.38) PPARAPDE5APDE6CMAPK14ALDH1A1
SCHEMBL4913969 0.86 PDE5A (0.39) PDE5APDE6CALDH1A1MEN1KMT2A
SCHEMBL4916708 0.85 PPARA (0.38) PPARAPDE5APDE6CMAPK14ALDH1A1

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
EP-1793828-A4 FIBRATE COMPOUNDS HAVING PPAR AGONIST ACTIVITY REDDYS LAB LTD DR (IN) 2009-09-02 EP disclosed
US-20080114005-A1 2-Methyl-2-{4-[2-(2-methyl-4-oxo-4H-quinazolin-3-yl)-ethylamino]-phenylsulfanyl}-propionic acid ethyl ester; peroxisome proliferaor activated receptors alfa and gamma agonist; diabetic dyslipidemia, metabolic syndrome, diabetes, non-insulin dependent diabetes, cardiovascular disease, and obesity DR. REDDY'S LABORATORIES LIMITED (IN) 2008-05-15 US disclosed
US-20080114005-A1 2-Methyl-2-{4-[2-(2-methyl-4-oxo-4H-quinazolin-3-yl)-ethylamino]-phenylsulfanyl}-propionic acid ethyl ester; peroxisome proliferaor activated receptors alfa and gamma agonist; diabetic dyslipidemia, metabolic syndrome, diabetes, non-insulin dependent diabetes, cardiovascular disease, and obesity DR. REDDY'S LABORATORIES LIMITED (IN) 2008-05-15 US disclosed
US-20080114005-A1 2-Methyl-2-{4-[2-(2-methyl-4-oxo-4H-quinazolin-3-yl)-ethylamino]-phenylsulfanyl}-propionic acid ethyl ester; peroxisome proliferaor activated receptors alfa and gamma agonist; diabetic dyslipidemia, metabolic syndrome, diabetes, non-insulin dependent diabetes, cardiovascular disease, and obesity DR. REDDY'S LABORATORIES LIMITED (IN) 2008-05-15 US disclosed
EP-1793828-A2 FIBRATE COMPOUNDS HAVING PPAR AGONIST ACTIVITY Dr. Reddy's Laboratories Ltd. (IN) 2007-06-13 EP disclosed
WO-2006029075-A2 FIBRATE COMPOUNDS HAVING PPAR AGONIST ACTIVITY DR. REDDY'S LABORATORIES LTD. (IN) 2006-03-16 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-20080114005-A1 2-Methyl-2-{4-[2-(2-methyl-4-oxo-4H-quinazolin-3-yl)-ethylamino]-phenylsulfanyl}-propionic acid ethyl ester; peroxisome proliferaor activated receptors alfa and gamma agonist; diabetic dyslipidemia, metabolic syndrome, diabetes, non-insulin dependent diabetes, cardiovascular disease, and obesity PPARA, PPARD, PPARG PPARA 1/4885PDE5A 1657/4885PDE6C 2915/4885

“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.