SCHEMBL4917663

SCHEMBL4917663

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

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PDE5A O76074 9/20 0.37
HDAC1 Q13547 5/20 0.37
HDAC6 Q9UBN7 5/20 0.37
PDE6C P51160 1/20 0.36
P2RX3 P56373 3/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
POLB P06746 1/20 0.35
HDAC2 Q92769 2/20 0.34
ALDH1A1 P00352 1/20 0.34
HPGD P15428 1/20 0.34
PDE1A P54750 1/20 0.34
PDE1B Q01064 1/20 0.34
PDE1C Q14123 1/20 0.34
ABCC5 O15440 1/20 0.34
MTOR P42345 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
SCHEMBL4922193 0.92 PDE5A (0.36) PDE5AHDAC1HDAC6PDE6CP2RX3
SCHEMBL4917031 0.92 PDE5A (0.37) PDE5AHDAC1HDAC6PDE6CP2RX3
SCHEMBL4922211 0.87 TBXAS1 (0.44) PDE5AHDAC1HDAC6PDE6CMEN1
SCHEMBL3849293 0.82 PDE5A (0.39) PDE5APDE6CMEN1KMT2AALDH1A1
SCHEMBL7096826 0.81 PPARG (0.51)
SCHEMBL7093829 0.81 PPARG (0.51)
SCHEMBL7092861 0.81 PPARG (0.51)
SCHEMBL3845349 0.80 MAPK14 (0.36) PDE5AHDAC1HDAC6PDE6CMEN1
Tert-Butylamine SCHEMBL7096594 0.79 PPARG (0.48)
SCHEMBL4921755 0.78 PPARA (0.46) PDE5AHDAC1HDAC6PDE6CMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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

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 PDE5A 1657/4885HDAC1 1524/4885HDAC6 2572/4885

“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.