SCHEMBL2808099

SCHEMBL2808099

O=C(NC1(C(=O)NCc2ccc(Nc3c(F)cc(Br)cc3Cl)cn2)CC1)c1cncnc1

nearest known ligand 0.40

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 8/20 0.40
CNR1 P21554 3/20 0.36
HTR1A P08908 6/20 0.33
FPR2 P25090 1/20 0.33
CXCR4 P61073 1/20 0.33
NPC1 O15118 1/20 0.33
DRD2 P14416 1/20 0.32
DRD4 P21917 1/20 0.32
DRD3 P35462 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
SCHEMBL185951 0.90 TRPV1 (0.33) BDKRB1HTR1AFPR2NPC1
SCHEMBL13128619 0.87 BDKRB1 (0.43) BDKRB1CNR1HTR1ANPC1
SCHEMBL2808283 0.86 RAB9A (0.41) BDKRB1CNR1FPR2NPC1
SCHEMBL2811317 0.84 BDKRB1 (0.43) BDKRB1CNR1FPR2CXCR4
SCHEMBL13128606 0.83 BDKRB1 (0.42) BDKRB1CNR1CXCR4
SCHEMBL13128603 0.81 BDKRB1 (0.43) BDKRB1CNR1HTR1ADRD2DRD4
SCHEMBL2808636 0.81 BDKRB1 (0.41) BDKRB1CNR1FPR2NPC1
SCHEMBL2807389 0.80 BDKRB1 (0.42) BDKRB1CNR1NPC1
SCHEMBL2805107 0.79 BDKRB1 (0.42) BDKRB1CNR1
SCHEMBL2805681 0.79 BDKRB1 (0.43) BDKRB1FPR2

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-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
WO-2010097372-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-02 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-20130131075-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CNR1 211/4885HTR1A 1193/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CNR1 211/4885HTR1A 1193/4885

“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.