SCHEMBL113350

SCHEMBL113350

CC1CN(c2ccc(F)cc2-c2cnc(N3CCC(S(C)(=O)=O)CC3)nc2)CCN1C(=O)Cn1c(=O)[nH]c2ccccc21

nearest known ligand 0.51

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CXCR3 P49682 7/20 0.51
KCNH2 Q12809 2/20 0.51
ATAD2 Q6PL18 1/20 0.37
CECR2 Q9BXF3 1/20 0.37
TNF P01375 1/20 0.37
CHRM4 P08173 2/20 0.36
WDR5 P61964 6/20 0.36
GRIN1 Q05586 1/20 0.36
GRIN2B Q13224 1/20 0.36
CHRM2 P08172 1/20 0.35
CHRM1 P11229 1/20 0.35
HCRTR1 O43613 1/20 0.35
HCRTR2 O43614 1/20 0.35

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
SCHEMBL169464 0.92 CXCR3 (0.52) CXCR3KCNH2ATAD2CECR2TNF
SCHEMBL3728323 0.92 CXCR3 (0.48) CXCR3KCNH2GRIN1GRIN2BCHRM2
SCHEMBL164210 0.90 CXCR3 (0.60) CXCR3KCNH2GRIN1GRIN2B
SCHEMBL167594 0.90 CXCR3 (0.46) CXCR3KCNH2ATAD2CECR2TNF
SCHEMBL113349 0.88 CXCR3 (0.50) CXCR3KCNH2TNFCHRM4WDR5
SCHEMBL15925539 0.85 CXCR3 (0.44) CXCR3KCNH2CHRM4GRIN1GRIN2B
SCHEMBL115409 0.84 CXCR3 (0.57) CXCR3KCNH2CHRM4GRIN1GRIN2B
SCHEMBL165175 0.83 CXCR3 (0.62) CXCR3KCNH2TNFCHRM2CHRM1
SCHEMBL165291 0.83 HCRTR1 (0.38) CXCR3TNFCHRM4WDR5HCRTR1
SCHEMBL164089 0.83 PREP (0.39) CXCR3TNFCHRM4WDR5HCRTR1

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 13 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424840-A1 CXCR3 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-03-07 EP claimed
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO claimed
US-20100280028-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 US claimed
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
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
WO-2010126811-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 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 (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 CXCR3 1/4885KCNH2 1561/4885ATAD2 2962/4885

“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.