SCHEMBL110915

SCHEMBL110915

O=C(Nc1ccc(C(F)(F)F)nc1)c1ccccc1N1CCN(C(=O)Cn2ccc3cccnc32)CC1

nearest known ligand 0.50

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 5/20 0.50
CXCR3 P49682 12/20 0.46
IRAK4 Q9NWZ3 2/20 0.41
ALDH1A1 P00352 1/20 0.39
GAA P10253 1/20 0.39
MAPT P10636 1/20 0.39
MAPK1 P28482 1/20 0.39
KMT2A Q03164 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39

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
SCHEMBL112389 0.89 CXCR3 (0.48) CXCR3ALDH1A1MAPTKMT2A
SCHEMBL13076649 0.88 CXCR3 (0.48) CXCR3ALDH1A1GAAMAPTKMT2A
SCHEMBL111890 0.87 CXCR3 (0.49) TRPV1CXCR3ALDH1A1KMT2A
SCHEMBL111768 0.86 CXCR3 (0.54) CXCR3ALDH1A1MAPTKMT2A
SCHEMBL111785 0.86 CXCR3 (0.46) CXCR3ALDH1A1MAPTKMT2A
SCHEMBL111878 0.86 CXCR3 (0.48) CXCR3ALDH1A1GAAMAPTKMT2A
SCHEMBL110650 0.85 CXCR3 (0.47) CXCR3ALDH1A1MAPT
SCHEMBL113789 0.85 CXCR3 (0.51) TRPV1CXCR3ALDH1A1GAAMAPT
SCHEMBL112137 0.85 CXCR3 (0.48) TRPV1CXCR3
SCHEMBL111305 0.79 TRPV1 (0.53) TRPV1IRAK4

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
EP-2424858-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-05-14 EP disclosed
EP-2424858-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-05-14 EP disclosed
US-8362249-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-29 US disclosed
US-8362249-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-29 US disclosed
US-8362249-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-29 US disclosed
EP-2424858-A1 CXCR3 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-03-07 EP disclosed
WO-2010126851-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO disclosed
WO-2010126851-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO disclosed
US-20100273781-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-28 US disclosed
US-20100273781-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-28 US disclosed
US-20100273781-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-28 US 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 (1 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-20100273781-A1 CXCR3 RECEPTOR ANTAGONISTS CXCR3, CXCR1, CXCR2 TRPV1 332/4885CXCR3 1/4885IRAK4 732/4885

“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.