SCHEMBL185650

SCHEMBL185650

NCc1ncc(Nc2ccc(F)cc2C(F)(F)F)cc1Cl

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
STK17A Q9UEE5 5/20 0.38
STK17B O94768 4/20 0.38
ALOX15 P16050 1/20 0.37
IDO1 P14902 2/20 0.34
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C19 P33261 1/20 0.33
HTT P42858 2/20 0.33
RAB9A P51151 2/20 0.33
GALR3 O60755 1/20 0.33
ALDH1A1 P00352 1/20 0.33
GAA P10253 1/20 0.33
AGTR1 P30556 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HDAC3 O15379 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
APP P05067 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
SCHEMBL185820 0.90 RAB9A (0.39) STK17ASTK17BALOX15CYP1A2CYP2D6
SCHEMBL185485 0.87 CNR2 (0.37) STK17ASTK17BIDO1HDAC3HDAC1
SCHEMBL185930 0.86 EGFR (0.41) HTTALDH1A1GAASMN1; SMN2PTGS2
SCHEMBL185953 0.85 DHODH (0.39) STK17AIDO1HDAC3HDAC1HDAC2
SCHEMBL672515 0.85 DHODH (0.39) SMN1; SMN2DHFRMAPK10
SCHEMBL185709 0.81 STK17A (0.38) STK17ASTK17BIDO1CYP1A2CYP2D6
Hydrochloric Acid SCHEMBL15456151 0.81 STK17A (0.37) STK17ASTK17BIDO1CYP1A2CYP2D6
Hydrochloric Acid SCHEMBL2806736 0.81 STK17A (0.37) STK17ASTK17BIDO1CYP1A2CYP2D6
SCHEMBL186317 0.78 DHODH (0.38) STK17ACYP1A2CYP2D6CYP2C19HTT
SCHEMBL185610 0.78 PTGS2 (0.38) STK17ASTK17BIDO1CYP1A2CYP3A4

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 12 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
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 STK17A 4195/4885STK17B 4422/4885ALOX15 2796/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 STK17A 4195/4885STK17B 4422/4885ALOX15 2796/4885

“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.