SCHEMBL112744

SCHEMBL112744

COc1ncc(-c2cc(C#N)ccc2N2CCN(C(=O)Cn3nc(C)cc3C)CC2)cn1

nearest known ligand 0.55

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CXCR3 P49682 11/20 0.55
KCNH2 Q12809 2/20 0.55
CCR1 P32246 3/20 0.40
EIF2AK3 Q9NZJ5 1/20 0.38
HTR1A P08908 1/20 0.36
DRD2 P14416 1/20 0.36
HTR7 P34969 1/20 0.36
HTR6 P50406 1/20 0.36
MAPT P10636 1/20 0.36
MAPK1 P28482 1/20 0.36
HTT P42858 1/20 0.36
KMT2A Q03164 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
TNIK Q9UKE5 1/20 0.36
ALDH1A1 P00352 1/20 0.36
MAP3K14 Q99558 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
SCHEMBL115730 0.89 CXCR3 (0.56) CXCR3KCNH2CCR1EIF2AK3HTR1A
SCHEMBL17854891 0.89 CXCR3 (0.60) CXCR3KCNH2CCR1MAPTHTT
SCHEMBL114901 0.88 CXCR3 (0.55) CXCR3KCNH2CCR1EIF2AK3MAPT
SCHEMBL3742956 0.88 CXCR3 (0.59) CXCR3KCNH2CCR1EIF2AK3MAPK1
SCHEMBL3730904 0.87 CXCR3 (0.58) CXCR3KCNH2CCR1MAPTMAPK1
SCHEMBL114882 0.86 CXCR3 (0.53) CXCR3KCNH2EIF2AK3KMT2ATNIK
SCHEMBL3739391 0.86 CXCR3 (0.75) CXCR3KCNH2CCR1MAPTSMN1; SMN2
SCHEMBL3730330 0.85 CXCR3 (0.55) CXCR3KCNH2CCR1
SCHEMBL111616 0.80 CXCR3 (0.74) CXCR3KCNH2EIF2AK3MAPTKMT2A
SCHEMBL115678 0.79 CXCR3 (0.80) CXCR3KCNH2HTR1ADRD2HTR7

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 9 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
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 1/4885KCNH2 1561/4885CCR1 11/4885

“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.