SCHEMBL111968

SCHEMBL111968

CC1CN(c2ccccc2-c2cnc(N3CCC(S(C)(=O)=O)CC3)nc2)CCN1C(=O)CN1CCCCC1=O

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CXCR3 P49682 12/20 0.37
TNF P01375 2/20 0.37
ALDH1A1 P00352 1/20 0.36
ATM Q13315 1/20 0.36
KCNH2 Q12809 1/20 0.35
HCRTR1 O43613 1/20 0.35
HCRTR2 O43614 1/20 0.35
GPR119 Q8TDV5 2/20 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
SCHEMBL115167 0.91 CXCR3 (0.37) CXCR3TNF
SCHEMBL113315 0.91 CXCR3 (0.40) CXCR3TNFALDH1A1ATMKCNH2
SCHEMBL114799 0.89 CXCR3 (0.38) CXCR3TNFALDH1A1ATMKCNH2
SCHEMBL113184 0.89 CXCR3 (0.40) CXCR3ALDH1A1
SCHEMBL169464 0.82 CXCR3 (0.52) CXCR3TNFKCNH2
SCHEMBL163847 0.82 CXCR3 (0.50) CXCR3KCNH2
SCHEMBL164089 0.81 PREP (0.39) CXCR3TNFHCRTR1HCRTR2
SCHEMBL114030 0.80 CXCR3 (0.58) CXCR3
SCHEMBL164454 0.80 CXCR3 (0.49) CXCR3KCNH2
SCHEMBL165291 0.80 HCRTR1 (0.38) CXCR3TNFHCRTR1HCRTR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 CXCR3 1/4885TNF 1521/4885ALDH1A1 1298/4885

“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.