SCHEMBL186439

SCHEMBL186439

N#Cc1ncc(Nc2c(F)cccc2C(F)(F)F)cc1F

nearest known ligand 0.40

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TDO2 P48775 1/20 0.40
CHEK1 O14757 5/20 0.39
MALT1 Q9UDY8 1/20 0.38
EGFR P00533 2/20 0.38
PTGS2 P35354 1/20 0.38
ERBB2 P04626 1/20 0.37
EGLN2 Q96KS0 1/20 0.37
AR P10275 3/20 0.37
JAK1 P23458 3/20 0.35
JAK2 O60674 2/20 0.35
JAK3 P52333 2/20 0.35
IDO1 P14902 1/20 0.34

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
SCHEMBL250918 0.90 CHEK1 (0.39) TDO2CHEK1MALT1EGFRPTGS2
SCHEMBL186039 0.81 CHEK1 (0.50) CHEK1
SCHEMBL185749 0.77 PTGS2 (0.40) TDO2PTGS2JAK1JAK2JAK3
SCHEMBL28797574 0.77 PTGS2 (0.38) EGFRPTGS2JAK1JAK2JAK3
Hydrochloric Acid SCHEMBL2811611 0.76 PTGS2 (0.39) TDO2PTGS2JAK1JAK2JAK3
SCHEMBL186983 0.75 CHEK1 (0.39) TDO2CHEK1MALT1ARJAK1
SCHEMBL2800931 0.75 JAK1 (0.46) PTGS2JAK1JAK2JAK3
SCHEMBL2782296 0.75 PTGS2 (0.44) PTGS2JAK1JAK2JAK3
Hydrochloric Acid SCHEMBL184840 0.74 JAK1 (0.46) PTGS2JAK1JAK2JAK3
Hydrochloric Acid SCHEMBL2807566 0.74 PTGS2 (0.38) TDO2EGFRPTGS2ERBB2JAK1

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 6 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
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
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 TDO2 3957/4885CHEK1 4159/4885MALT1 3505/4885
US-20100240669-A1 NEW COMPOUNDS ADORA1, H1-10, P2RY11 TDO2 3957/4885CHEK1 4159/4885MALT1 3505/4885

“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.