SCHEMBL186705

SCHEMBL186705

NCc1ccc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cn1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.40
GAA P10253 2/20 0.40
MAPT P10636 2/20 0.40
KDM4E B2RXH2 1/20 0.40
MEN1 O00255 1/20 0.40
GFER P55789 1/20 0.40
KMT2A Q03164 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
NTRK1 P04629 1/20 0.37
KCNQ3 O43525 1/20 0.36
KCNQ2 O43526 1/20 0.36
TRPA1 O75762 1/20 0.36
KCNQ1 P51787 1/20 0.36
SCN5A Q14524 1/20 0.36
DHODH Q02127 1/20 0.36
GAK O14976 2/20 0.35
LRRK2 Q5S007 1/20 0.35
MAPK1 P28482 1/20 0.34
AURKB Q96GD4 1/20 0.34
EGFR P00533 2/20 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
SCHEMBL185079 0.88 IDO1 (0.36) ALDH1A1MEN1KMT2AAURKBCHEK1
Hydrochloric Acid SCHEMBL2805866 0.87 IDO1 (0.38) ALDH1A1MEN1KMT2AAURKBCHEK1
SCHEMBL185410 0.86 RAB9A (0.39) GAAMAPTKDM4EDHODHRAB9A
SCHEMBL186126 0.86 DHODH (0.40) DHODHMAPK1CHEK1KITFLT3
SCHEMBL186066 0.86 OPRM1 (0.37) EGFRCHEK1KITFLT3
SCHEMBL2808463 0.83 DHFR (0.33) CHEK1KITFLT3
SCHEMBL185788 0.83 PIK3CA (0.43) MEN1KMT2ADHODHGAKEGFR
SCHEMBL185313 0.82 ALDH1A1 (0.43) ALDH1A1GAAMAPTMEN1KMT2A
SCHEMBL186071 0.80 ACP1 (0.38) ALDH1A1MEN1KMT2AKCNQ3KCNQ2
Trifluoroacetic Acid SCHEMBL2807624 0.79 MPO (0.38) DHODHEGFRKITFLT3

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 ALDH1A1 1000/4885GAA 1561/4885MAPT 4326/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 ALDH1A1 1000/4885GAA 1561/4885MAPT 4326/4885

“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.