SCHEMBL2809523

SCHEMBL2809523

O=C(N[C@@]1(C(=O)OCCc2ccccc2)CCOC1)c1cncnc1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BDKRB1 P46663 4/20 0.40
CYP4F2 P78329 1/20 0.36
CYP4A11 Q02928 1/20 0.36
ESR1 P03372 1/20 0.34
ESR2 Q92731 1/20 0.34
NPC1 O15118 2/20 0.34
RAB9A P51151 2/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
GPR132 Q9UNW8 2/20 0.34
CTSL P07711 1/20 0.34
RECQL P46063 1/20 0.33
EPHX2 P34913 1/20 0.33
LMNA P02545 1/20 0.33
TSHR P16473 1/20 0.33
CYP2C19 P33261 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
VNN1 O95497 1/20 0.33
CHRM5 P08912 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
SCHEMBL2809517 1.00 BDKRB1 (0.40) BDKRB1CYP4F2CYP4A11ESR1ESR2
SCHEMBL13012340 0.78 TMIGD3 (0.35) NPC1RAB9AMEN1KMT2ASMN1; SMN2
SCHEMBL185595 0.77 VNN1 (0.40) BDKRB1CYP4F2CYP4A11GPR132VNN1
SCHEMBL186662 0.77 VNN1 (0.40) BDKRB1CYP4F2CYP4A11GPR132VNN1
SCHEMBL2787462 0.77 VNN1 (0.40) BDKRB1CYP4F2CYP4A11GPR132VNN1
SCHEMBL2809501 0.77 CA12 (0.40) KMT2ALMNATSHRCYP2C19L3MBTL1
SCHEMBL2788368 0.76 SPHK1 (0.37) BDKRB1RAB9ALMNAL3MBTL1
SCHEMBL2787528 0.70 BDKRB1 (0.38) BDKRB1GPR132CTSLVNN1
SCHEMBL185174 0.70 ESR1 (0.43) ESR1ESR2NPC1RAB9AMEN1
SCHEMBL2808356 0.70 ESR1 (0.43) ESR1ESR2NPC1RAB9AMEN1

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 3 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

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 289/4885CYP4F2 874/4885CYP4A11 223/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 BDKRB1 289/4885CYP4F2 874/4885CYP4A11 223/4885

“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.