SCHEMBL185482

SCHEMBL185482

NCc1ccc(Nc2ccc(OCC(F)F)cc2C(F)(F)F)cc1

nearest known ligand 0.40

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MAOB P27338 7/20 0.40
ACACB O00763 1/20 0.33
KLKB1 P03952 1/20 0.33
ST14 Q9Y5Y6 1/20 0.33
SIRT2 Q8IXJ6 2/20 0.32
MGLL Q99685 1/20 0.32
ABHD6 Q9BV23 1/20 0.32
CDK4 P11802 1/20 0.32
CDK2 P24941 1/20 0.32
S1PR1 P21453 1/20 0.32
S1PR3 Q99500 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
SCHEMBL185836 0.85 KLKB1 (0.46) MAOBKLKB1
SCHEMBL672517 0.82 KLKB1 (0.44) MAOBKLKB1
SCHEMBL185487 0.82 AR (0.41) ACACB
SCHEMBL185509 0.81 P2RX3 (0.43) MAOBKLKB1
Hydrochloric Acid SCHEMBL2805730 0.79 AKT2 (0.38) ACACBMGLLABHD6S1PR1S1PR3
SCHEMBL2779286 0.78 PTGES (0.34) ACACBMGLLABHD6S1PR1S1PR3
Hydrochloric Acid SCHEMBL2805728 0.77 PTGES (0.34) ACACBMGLLABHD6S1PR1S1PR3
SCHEMBL186185 0.76 LOXL2 (0.44) MAOB
SCHEMBL186374 0.75 RAB9A (0.43) KLKB1
SCHEMBL185324 0.75 KDM1A (0.40) MAOB

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
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
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 MAOB 1822/4885ACACB 4881/4885KLKB1 3460/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 MAOB 1822/4885ACACB 4881/4885KLKB1 3460/4885

“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.