SCHEMBL13128570

SCHEMBL13128570

O=C(NC1(C(=O)NCc2ncc(Nc3ccc(Cl)cc3C(F)(F)F)cc2F)CC1)c1cncnc1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 6/20 0.39
CYP1A2 P05177 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C19 P33261 1/20 0.38
RAB9A P51151 1/20 0.38
CNR2 P34972 4/20 0.36
CNR1 P21554 1/20 0.35
TP53 P04637 1/20 0.35
POLB P06746 1/20 0.35
MAPT P10636 1/20 0.35
GNRHR P30968 1/20 0.35
P2RX7 Q99572 1/20 0.34
KDM4E B2RXH2 1/20 0.34
KCNQ3 O43525 1/20 0.34
KCNQ2 O43526 1/20 0.34
KCNE1 P15382 1/20 0.34
KCNQ1 P51787 1/20 0.34
CXCR4 P61073 1/20 0.33
CTSL P07711 1/20 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
SCHEMBL13128558 0.93 BDKRB1 (0.40) BDKRB1CNR2CNR1GNRHRP2RX7
SCHEMBL2809124 0.93 CNR2 (0.36) BDKRB1CYP1A2CYP2D6CYP2C19RAB9A
SCHEMBL13128588 0.91 BDKRB1 (0.39) BDKRB1CNR2CNR1GNRHRCXCR4
SCHEMBL13128600 0.88 BDKRB1 (0.39) BDKRB1CNR2CNR1GNRHRP2RX7
SCHEMBL2808761 0.87 BDKRB1 (0.40) BDKRB1CYP1A2CYP2D6CYP2C19RAB9A
SCHEMBL2805120 0.86 CNR2 (0.38) BDKRB1CYP1A2CYP2D6CYP2C19RAB9A
SCHEMBL13128561 0.85 OPRL1 (0.36) BDKRB1CNR2P2RX7CXCR4
SCHEMBL2807780 0.85 BDKRB1 (0.41) BDKRB1CNR2CNR1P2RX7CXCR4
SCHEMBL2807750 0.85 CNR2 (0.35) BDKRB1CYP1A2CYP2D6CYP2C19RAB9A
SCHEMBL186160 0.85 CNR2 (0.35) BDKRB1CYP1A2CYP2D6CYP2C19RAB9A

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 5 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
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
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 289/4885CYP1A2 892/4885CYP2D6 382/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CYP1A2 892/4885CYP2D6 382/4885

“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.