SCHEMBL178151

SCHEMBL178151

CN1CCN(c2ncc(-c3cc(F)ccc3N3CCN(C(=O)CN4CCCCC4=O)CC3)cn2)CC1

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ADRA1B P35368 3/20 0.44
ADRA1D P25100 2/20 0.44
ADRA1A P35348 2/20 0.44
CHRM2 P08172 2/20 0.44
CHRM3 P20309 2/20 0.44
WDR5 P61964 6/20 0.40
CHRM4 P08173 1/20 0.38
CHRM1 P11229 1/20 0.38
ATM Q13315 1/20 0.38
GRIN2B Q13224 5/20 0.38
GRM5 P41594 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
SCHEMBL113723 0.94 CHRM2 (0.44) ADRA1BADRA1DADRA1ACHRM2CHRM3
SCHEMBL115051 0.90 ADRA1D (0.43) ADRA1BADRA1DADRA1ACHRM2CHRM3
SCHEMBL114794 0.90 CXCR3 (0.45) ADRA1BADRA1DADRA1ACHRM2CHRM3
SCHEMBL115763 0.88 ADRA1B (0.41) ADRA1BADRA1DADRA1ACHRM2CHRM3
SCHEMBL114109 0.88 ADRA1B (0.42) ADRA1BADRA1DADRA1ACHRM2CHRM3
SCHEMBL113544 0.86 ADRA1B (0.45) ADRA1BADRA1DADRA1ACHRM2CHRM3
SCHEMBL114108 0.85 ADRA1B (0.42) ADRA1BADRA1DADRA1ACHRM2CHRM3
SCHEMBL3739637 0.83 THRB (0.44) GRM5
SCHEMBL168743 0.80 CXCR3 (0.58) WDR5GRIN2BGRM5
SCHEMBL168466 0.80 THRB (0.45) CHRM2CHRM3GRIN2BGRM5

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-8450317-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 US claimed
EP-2424840-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-08-06 EP disclosed
EP-2424840-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-08-06 EP disclosed
US-8450317-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 US disclosed
US-8450317-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 US disclosed
US-8450317-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-28 US disclosed
EP-2424840-A1 CXCR3 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-03-07 EP disclosed
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO disclosed
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO disclosed
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 US disclosed
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 US disclosed
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 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-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS CXCR3, CXCR1, CXCR2 ADRA1B 147/4885ADRA1D 160/4885ADRA1A 182/4885

“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.