SCHEMBL3840458

SCHEMBL3840458

CCCc1nn(C)c2c(=O)n(CCCc3ccc(OC(C)(CC)C(=O)OCC)cc3)c(C)nc12

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 1/20 0.43
PPARA Q07869 6/20 0.40
PDE5A O76074 10/20 0.37
PDE6C P51160 2/20 0.37
HDAC6 Q9UBN7 6/20 0.37
HDAC1 Q13547 4/20 0.37
HDAC2 Q92769 4/20 0.37
PPARG P37231 5/20 0.36
PPARD Q03181 3/20 0.36
HDAC3 O15379 2/20 0.35
NCOR2 Q9Y618 2/20 0.35
ALDH1A1 P00352 2/20 0.34
LMNA P02545 1/20 0.34
MAPT P10636 1/20 0.34
MEN1 O00255 1/20 0.34
HPGD P15428 1/20 0.34
PDE1A P54750 1/20 0.34
PDE1B Q01064 1/20 0.34
KMT2A Q03164 1/20 0.34
PDE1C Q14123 1/20 0.34

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
SCHEMBL3840714 0.92 PPARA (0.40) PPARAPDE5APDE6CHDAC6HDAC1
SCHEMBL3844928 0.92 PPARA (0.40) PPARAPDE5APDE6CHDAC6HDAC1
SCHEMBL3839913 0.91 PPARA (0.45) OPRK1PPARAPDE5APDE6CHDAC6
SCHEMBL14184562 0.87 PDE5A (0.38) PPARAPDE5APDE6CHDAC6HDAC1
SCHEMBL3841743 0.86 PPARA (0.49) PPARAPPARGPPARD
SCHEMBL3839997 0.84 PPARA (0.55) PPARAPPARG
SCHEMBL4916778 0.83 PPARA (0.41) PPARAPPARGPPARDLMNAMAPT
SCHEMBL3841002 0.83 PPARA (0.40) PPARAPDE5APDE6CHDAC6HDAC1
SCHEMBL3841608 0.83 PPARA (0.45) OPRK1PPARAPDE5APDE6CHDAC6
SCHEMBL3846720 0.83 PPARA (0.42) PPARAPDE5APDE6CPPARGPPARD

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 OPRK1 376/4885PPARA 1/4885PDE5A 1657/4885

“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.