SCHEMBL111305

SCHEMBL111305

O=C(Nc1ccc(C(F)(F)F)nc1)c1ccccc1N1CCN(C(=O)CN2CCCCC2=O)CC1

nearest known ligand 0.53

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 2/20 0.53
ADRA1D P25100 7/20 0.42
ADRA1A P35348 7/20 0.42
ADRA1B P35368 7/20 0.42
FPR2 P25090 1/20 0.41
CNR1 P21554 1/20 0.39
DGAT1 O75907 2/20 0.39
ENPP2 Q13822 1/20 0.39
IRAK4 Q9NWZ3 2/20 0.39
ADRB2 P07550 1/20 0.38
ADRB3 P13945 1/20 0.38

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
SCHEMBL111103 0.87 MALT1 (0.44) TRPV1ADRA1DADRA1AADRA1BENPP2
SCHEMBL111886 0.82 ADRA1D (0.44) TRPV1ADRA1DADRA1AADRA1BADRB2
SCHEMBL113910 0.81 ADRA1D (0.43) TRPV1ADRA1DADRA1AADRA1BENPP2
SCHEMBL13105867 0.80 ADRA1D (0.40) ADRA1DADRA1AADRA1BADRB2ADRB3
SCHEMBL112638 0.80 CXCR3 (0.54) TRPV1IRAK4
SCHEMBL110915 0.79 TRPV1 (0.50) TRPV1IRAK4
SCHEMBL111334 0.77 ADRA1D (0.43) ADRA1DADRA1AADRA1B
SCHEMBL111000 0.70 ADRA1D (0.44) ADRA1DADRA1AADRA1B
SCHEMBL3113104 0.69 CXCR3 (0.55) TRPV1ENPP2
SCHEMBL114005 0.69 HTR2C (0.46) TRPV1ADRB2ADRB3

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 16 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
EP-2424858-A1 CXCR3 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-03-07 EP claimed
WO-2010126851-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO 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 TRPV1 332/4885ADRA1D 283/4885ADRA1A 232/4885

“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.