SCHEMBL113910

SCHEMBL113910

O=C(Nc1ccnc(OCC(F)(F)F)c1)c1ccccc1N1CCN(C(=O)CN2CCCCC2=O)CC1

nearest known ligand 0.43

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADRA1D P25100 7/20 0.43
ADRA1A P35348 7/20 0.43
ADRA1B P35368 7/20 0.43
KIF18A Q8NI77 1/20 0.40
ENPP2 Q13822 1/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
IRAK4 Q9NWZ3 1/20 0.37
SCN10A Q9Y5Y9 3/20 0.37
GAA P10253 1/20 0.36
RAB9A P51151 1/20 0.36
TRPV1 Q8NER1 1/20 0.36
KDR P35968 1/20 0.36

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
SCHEMBL111334 0.89 ADRA1D (0.43) ADRA1DADRA1AADRA1BKMT2ASCN10A
SCHEMBL111103 0.89 MALT1 (0.44) ADRA1DADRA1AADRA1BENPP2MEN1
SCHEMBL13105867 0.85 ADRA1D (0.40) ADRA1DADRA1AADRA1BGAA
SCHEMBL111886 0.82 ADRA1D (0.44) ADRA1DADRA1AADRA1BTRPV1
SCHEMBL111666 0.82 CXCR3 (0.51) KIF18AENPP2IRAK4SCN10AGAA
SCHEMBL111305 0.81 TRPV1 (0.53) ADRA1DADRA1AADRA1BENPP2IRAK4
SCHEMBL111000 0.80 ADRA1D (0.44) ADRA1DADRA1AADRA1BMEN1KMT2A
SCHEMBL113798 0.78 CHRM4 (0.41) ADRA1DADRA1AADRA1BSCN10A
SCHEMBL3105183 0.78 CHRM4 (0.41) ADRA1DADRA1AADRA1BSCN10A
SCHEMBL160558 0.74 RAB9A (0.42) KMT2ASCN10ARAB9A

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 14 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 claimed
US-8362249-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-29 US claimed
US-20100273781-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-28 US claimed
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 ADRA1D 283/4885ADRA1A 232/4885ADRA1B 203/4885

“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.