SCHEMBL109940

SCHEMBL109940

Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nc4c(s3)COCC4)CC2)n1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR3 P49682 3/20 0.50
KCNH2 Q12809 1/20 0.50
RORC P51449 1/20 0.42
ALDH1A1 P00352 2/20 0.39
F10 P00742 1/20 0.38
LMNA P02545 3/20 0.36
TP53 P04637 2/20 0.36
MAPT P10636 2/20 0.36
P2RY1 P47900 1/20 0.36
CNR1 P21554 1/20 0.36
CNR2 P34972 1/20 0.36
HCAR1 Q9BXC0 3/20 0.36
HCAR2 Q8TDS4 1/20 0.36
GAA P10253 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
SCHEMBL112973 0.89 CXCR3 (0.53) CXCR3KCNH2ALDH1A1LMNATP53
SCHEMBL113651 0.88 CXCR3 (0.51) CXCR3KCNH2ALDH1A1F10MAPT
SCHEMBL112669 0.82 CXCR3 (0.55) CXCR3KCNH2ALDH1A1LMNATP53
SCHEMBL113280 0.81 CXCR3 (0.54) CXCR3KCNH2ALDH1A1LMNATP53
SCHEMBL111883 0.81 CXCR3 (0.58) CXCR3KCNH2ALDH1A1LMNATP53
SCHEMBL111828 0.80 CXCR3 (0.57) CXCR3KCNH2ALDH1A1LMNAMAPT
SCHEMBL113279 0.79 CXCR3 (0.51) CXCR3KCNH2ALDH1A1LMNATP53
SCHEMBL110697 0.79 CXCR3 (0.51) CXCR3KCNH2ALDH1A1LMNATP53
SCHEMBL111889 0.78 CXCR3 (0.67) CXCR3KCNH2ALDH1A1LMNAMAPT
SCHEMBL112182 0.78 CXCR3 (0.57) CXCR3KCNH2ALDH1A1LMNAGAA

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 CXCR3 1/4885KCNH2 1384/4885RORC 324/4885

“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.