SCHEMBL185595

SCHEMBL185595

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

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
VNN1 O95497 6/20 0.40
BDKRB1 P46663 7/20 0.39
HCAR2 Q8TDS4 1/20 0.37
BACE1 P56817 1/20 0.36
CYP4F2 P78329 1/20 0.35
CYP4A11 Q02928 1/20 0.35
HDAC3 O15379 1/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
GPR132 Q9UNW8 1/20 0.33
BTD P43251 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
SCHEMBL186662 1.00 VNN1 (0.40) VNN1BDKRB1HCAR2BACE1CYP4F2
SCHEMBL2787462 1.00 VNN1 (0.40) VNN1BDKRB1HCAR2BACE1CYP4F2
SCHEMBL2787528 0.92 BDKRB1 (0.38) VNN1BDKRB1HCAR2BACE1GPR132
SCHEMBL2805627 0.84 KDM4E (0.45) BDKRB1BACE1CYP4F2CYP4A11GPR132
SCHEMBL2809256 0.84 KDM4E (0.48) CYP4F2CYP4A11GPR132
SCHEMBL185854 0.84 KDM4E (0.45) BDKRB1BACE1CYP4F2CYP4A11GPR132
SCHEMBL2809274 0.84 KDM4E (0.48) CYP4F2CYP4A11GPR132
SCHEMBL2808488 0.83 VNN1 (0.39) VNN1CYP4F2CYP4A11HDAC3HDAC1
SCHEMBL2808491 0.83 VNN1 (0.39) VNN1CYP4F2CYP4A11HDAC3HDAC1
SCHEMBL185415 0.83 BDKRB1 (0.47) VNN1BDKRB1HCAR2GPR132

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-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
EP-2401256-B1 Compounds as bradykinin B1 antagonists BOEHRINGER INGELHEIM INT (DE) 2013-04-17 EP disclosed
EP-2401256-A1 COMPOUNDS AS BRADYKININ B1 ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-01-04 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
WO-2010097374-A1 COMPOUNDS FOR USE 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 VNN1 3094/4885BDKRB1 289/4885HCAR2 1304/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 VNN1 3094/4885BDKRB1 289/4885HCAR2 1304/4885

“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.