SCHEMBL2237450

SCHEMBL2237450

CN(CCc1ccc(C2=NCCN2C)cc1)C(=O)OC(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
MCHR1 Q99705 2/20 0.36
AAK1 Q2M2I8 1/20 0.36
HRH3 Q9Y5N1 5/20 0.34
ESRRG P62508 1/20 0.34
GPR119 Q8TDV5 1/20 0.34
HTR2C P28335 1/20 0.33
SLC6A4 P31645 1/20 0.33
F10 P00742 3/20 0.33

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
SCHEMBL1936156 0.83 MCHR1 (0.40) MCHR1HRH3F10
Trifluoroacetamide SCHEMBL1935445 0.78 MLYCD (0.37) MCHR1F10
SCHEMBL14357354 0.76 LTB4R (0.38) GPR119
SCHEMBL1936400 0.76 NISCH (0.53)
SCHEMBL3015417 0.75 ESRRG (0.56) ESRRG
SCHEMBL30264506 0.75 LTB4R (0.46) HRH3ESRRG
SCHEMBL2240309 0.75 PPARA (0.44) HRH3ESRRGGPR119HTR2CSLC6A4
SCHEMBL5110293 0.74 HRH3 (0.43) HRH3F10
SCHEMBL2377200 0.74 HPGD (0.50) HRH3
SCHEMBL21996922 0.73 ESRRG (0.42) HRH3ESRRG

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 10 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-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-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
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 MCHR1 344/4885AAK1 1357/4885HRH3 11/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 MCHR1 366/4885AAK1 1353/4885HRH3 11/4885

“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.