SCHEMBL185485

SCHEMBL185485

NCc1ncc(Nc2ccc(F)cc2C(F)(F)F)cc1F

nearest known ligand 0.37

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 3/20 0.37
CNR1 P21554 2/20 0.37
DHFR P00374 1/20 0.36
IDO1 P14902 2/20 0.35
STK17A Q9UEE5 2/20 0.35
STK17B O94768 1/20 0.35
HDAC3 O15379 2/20 0.34
HDAC1 Q13547 1/20 0.34
HDAC2 Q92769 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
AURKA O14965 2/20 0.34
MAPK10 P53779 1/20 0.33
CHEK1 O14757 1/20 0.33
SOS1 Q07889 1/20 0.33
PRMT5 O14744 1/20 0.32
WDR77 Q9BQA1 1/20 0.32
NCOR1 O75376 1/20 0.32
ULK1 O75385 1/20 0.32
ACP1 P24666 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
SCHEMBL185709 0.89 STK17A (0.38) CNR2CNR1IDO1STK17ASTK17B
SCHEMBL186478 0.89 OPRM1 (0.36) CNR2CNR1STK17ASTK17BMAPK10
Hydrochloric Acid SCHEMBL15456151 0.88 STK17A (0.37) CNR2CNR1IDO1STK17ASTK17B
Hydrochloric Acid SCHEMBL2806736 0.88 STK17A (0.37) CNR2CNR1IDO1STK17ASTK17B
SCHEMBL185953 0.87 DHODH (0.39) CNR2CNR1DHFRIDO1STK17A
SCHEMBL185650 0.87 STK17A (0.38) CNR2CNR1DHFRIDO1STK17A
SCHEMBL185004 0.87 EGFR (0.42) AURKAACP1
SCHEMBL674869 0.86 DHODH (0.40) CNR2CNR1DHFRMAPK10ULK1
SCHEMBL185079 0.80 IDO1 (0.36) CNR2CNR1IDO1STK17ASTK17B
Hydrochloric Acid SCHEMBL2805866 0.79 IDO1 (0.38) CNR2CNR1IDO1STK17ASTK17B

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 11 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
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
CN-102414177-A Compounds as bradykinin b1 antagonists BOEHRINGER INGELHEIM INT 2012-04-11 CN 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-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 CNR2 882/4885CNR1 211/4885DHFR 1411/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 CNR2 882/4885CNR1 211/4885DHFR 1411/4885

“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.