SCHEMBL1936400

SCHEMBL1936400

CN(CCc1ccc(C2=NCCN2)cc1)C(=O)OC(C)(C)C

nearest known ligand 0.53

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
NISCH Q9Y2I1 7/20 0.53
HTR1D P28221 1/20 0.46
ADRA1A P35348 1/20 0.46
BDKRB1 P46663 11/20 0.44

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
SCHEMBL2242230 0.88 NISCH (0.51) NISCHHTR1DADRA1ABDKRB1
SCHEMBL3260321 0.83 NISCH (0.61) NISCHHTR1DADRA1ABDKRB1
SCHEMBL27596075 0.82 NISCH (0.51) NISCHBDKRB1
SCHEMBL12346614 0.81 NISCH (0.47) NISCHBDKRB1
SCHEMBL14357353 0.81 NISCH (0.50) NISCHBDKRB1
SCHEMBL1725485 0.79 NISCH (0.53) NISCHHTR1DADRA1ABDKRB1
SCHEMBL2242233 0.77 NISCH (0.57) NISCHHTR1DADRA1ABDKRB1
SCHEMBL7337070 0.77 CYP17A1 (0.43)
SCHEMBL12355052 0.76 NISCH (0.51) NISCHHTR1DADRA1A
SCHEMBL2237450 0.76 MCHR1 (0.36)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-20140073627-A1 BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2014-03-13 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-8623859-B2 Bradykinin B1 antagonists EVOTEC AG (DE) 2014-01-07 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC AG (DE) 2011-08-18 US disclosed
EP-2331518-A1 NEW BRADYKININ B1 ANTAGONISTS Evotec AG (DE) 2011-06-15 EP disclosed
WO-2010020556-A1 NEW BRADYKININ B1 ANTAGONISTS EVOTEC NEUROSCIENCES GMBH (DE) 2010-02-25 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-20140073627-A1 BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 NISCH 337/4885HTR1D 271/4885ADRA1A 48/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 NISCH 317/4885HTR1D 242/4885ADRA1A 43/4885

“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.