SCHEMBL2238993

SCHEMBL2238993

CNCc1cc(F)cc(CN2CCCC2)c1

nearest known ligand 0.62

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
NCF1 P14598 1/20 0.62
ALDH1A1 P00352 4/20 0.50
SMN1; SMN2 Q16637 2/20 0.50
HTT P42858 1/20 0.44
HRH3 Q9Y5N1 2/20 0.41
KDM4E B2RXH2 4/20 0.41
TDP1 Q9NUW8 1/20 0.41
GAA P10253 1/20 0.41
PRMT6 Q96LA8 2/20 0.40
MCHR1 Q99705 1/20 0.40
DYRK1A Q13627 1/20 0.39
MAP4K4 O95819 1/20 0.39
SLC6A3 Q01959 1/20 0.38
HRH4 Q9H3N8 1/20 0.38
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37

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
SCHEMBL2108519 0.82 ALDH1A1 (0.63) ALDH1A1SMN1; SMN2HTTHRH3KDM4E
SCHEMBL17896855 0.81 ALDH1A1 (0.54) NCF1ALDH1A1SMN1; SMN2HTTHRH3
SCHEMBL30340989 0.80 ALDH1A1 (0.67) ALDH1A1SMN1; SMN2HTTHRH3KDM4E
SCHEMBL1936760 0.78 DYRK1A (0.48) ALDH1A1SMN1; SMN2HTTHRH3GAA
SCHEMBL1936431 0.78 NCF1 (0.69) NCF1ALDH1A1SMN1; SMN2HRH3KDM4E
SCHEMBL15587428 0.77 ALDH1A1 (0.54) NCF1ALDH1A1SMN1; SMN2HTTHRH3
SCHEMBL1936493 0.77 PRMT6 (0.61) NCF1ALDH1A1SMN1; SMN2HTTHRH3
SCHEMBL1934394 0.77 NCF1 (1.00) NCF1ALDH1A1SMN1; SMN2HRH3KDM4E
SCHEMBL3350251 0.75 KDM4E (0.42) NCF1ALDH1A1KDM4EPRMT6
SCHEMBL21730465 0.75 NCF1 (0.96) NCF1ALDH1A1SMN1; SMN2HRH3KDM4E

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 NCF1 1517/4885ALDH1A1 3283/4885SMN1; SMN2 4510/4885
US-20110201589-A1 NEW BRADYKININ B1 ANTAGONISTS BDKRB1, BDKRB2, BRS3 NCF1 1606/4885ALDH1A1 3363/4885SMN1; SMN2 4544/4885

“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.