SCHEMBL2805217

SCHEMBL2805217

Cc1ncc(C(=O)N[C@@]2(C(=O)NCc3ncc(Nc4ccccc4C(F)(F)F)cc3Cl)CCOC2)cn1

nearest known ligand 0.36

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 7/20 0.36
HTT P42858 1/20 0.35
BDKRB1 P46663 1/20 0.33
NTRK1 P04629 2/20 0.33
CNR2 P34972 3/20 0.33
HDAC3 O15379 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
NR3C1 P04150 1/20 0.32
CTDSP1 Q9GZU7 1/20 0.32
RAF1 P04049 1/20 0.32

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
SCHEMBL2807541 0.93 DHODH (0.35) P2RX7HTTBDKRB1NTRK1CNR2
SCHEMBL2806114 0.92 BDKRB1 (0.39) P2RX7HTTBDKRB1NTRK1HDAC3
SCHEMBL2809928 0.92 CNR2 (0.38) P2RX7CNR2
SCHEMBL10070759 0.89 EPHX2 (0.34) P2RX7BDKRB1CNR2
SCHEMBL186187 0.89 TRPV1 (0.36) P2RX7HTTNTRK1CTDSP1
SCHEMBL14865331 0.89 ROCK2 (0.34) P2RX7HTTBDKRB1CNR2CTDSP1
SCHEMBL197308 0.88 BDKRB1 (0.36) P2RX7HTTBDKRB1CNR2CTDSP1
SCHEMBL2808176 0.88 BDKRB1 (0.36) P2RX7HTTBDKRB1CNR2CTDSP1
SCHEMBL2809623 0.87 BDKRB1 (0.39) HTTBDKRB1HDAC3HDAC1HDAC2
SCHEMBL2810028 0.86 CNR2 (0.40) P2RX7CNR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
US-20130131075-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-23 US disclosed
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 US disclosed
US-20100240669-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-23 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 (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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885HTT 3537/4885BDKRB1 289/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 P2RX7 30/4885HTT 3537/4885BDKRB1 289/4885

“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.