SCHEMBL3840561

SCHEMBL3840561

NCc1c(-c2c(Cl)cc(Cl)cc2Cl)nc2ncnn2c1N

nearest known ligand 0.42

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
MBOAT4 Q96T53 16/20 0.42
ALDH1A1 P00352 1/20 0.38
POLB P06746 1/20 0.38
KDM4E B2RXH2 1/20 0.35

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
SCHEMBL1927895 0.85 DPP4 (0.50) ALDH1A1POLB
SCHEMBL1930249 0.80 KDM4E (0.50) MBOAT4ALDH1A1KDM4E
SCHEMBL1929429 0.80 DPP4 (0.38) ALDH1A1KDM4E
Trifluoroacetic Acid SCHEMBL3840942 0.76 DPP4 (0.44) MBOAT4
SCHEMBL8259701 0.76 PDE10A (0.39)
SCHEMBL8260983 0.74 DPP4 (0.39)
SCHEMBL12544742 0.69 DPP4 (0.37)
SCHEMBL5229986 0.68 MBOAT4 (0.56) MBOAT4ALDH1A1POLB
SCHEMBL12544740 0.68 DPP4 (0.34)
SCHEMBL10366040 0.66 MBOAT4 (0.43) MBOAT4

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-7956061-B2 Bicyclic pyrimidines as dipeptidyl peptidase-IV inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME CORP. (US) 2011-06-07 US disclosed
US-7956061-B2 Bicyclic pyrimidines as dipeptidyl peptidase-IV inhibitors for the treatment or prevention of diabetes MERCK SHARP & DOHME CORP. (US) 2011-06-07 US disclosed
EP-1841770-B1 BICYCLIC PYRIMIDINES AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2009-11-11 EP disclosed
EP-1841770-B1 BICYCLIC PYRIMIDINES AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO INC (US) 2009-11-11 EP disclosed
US-20090105210-A1 Bicyclic Pyrimidines as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes MERCK SHARP & DOHME LLC 2009-04-23 US disclosed
US-20090105210-A1 Bicyclic Pyrimidines as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes MERCK SHARP & DOHME LLC 2009-04-23 US disclosed
WO-2006078676-A2 BICYCLIC PYRIMIDINES AS DIPEPTIDYL PEPTIDASE-IV INHIBITORS FOR THE TREATMENT OR PREVENTION OF DIABETES MERCK & CO., INC. (US) 2006-07-27 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-20090105210-A1 Bicyclic Pyrimidines as Dipeptidyl Peptidase-IV Inhibitors for the Treatment or Prevention of Diabetes DPP4, DPP3, DPP7 MBOAT4 2581/4885ALDH1A1 790/4885POLB 525/4885

“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.