SCHEMBL111978

SCHEMBL111978

Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3cc(C(F)(F)F)no3)CC2)n1

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CXCR3 P49682 3/20 0.54
KCNH2 Q12809 1/20 0.54
CCR1 P32246 5/20 0.42
POLB P06746 1/20 0.41
GAA P10253 1/20 0.41
ALDH1A1 P00352 2/20 0.39
LMNA P02545 2/20 0.39
RECQL P46063 1/20 0.39
GLA P06280 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
ALOX15 P16050 1/20 0.39
KMT2A Q03164 1/20 0.38
IRAK4 Q9NWZ3 1/20 0.37
MAPT P10636 1/20 0.37

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
SCHEMBL111832 0.93 CXCR3 (0.54) CXCR3KCNH2POLBGAAALDH1A1
SCHEMBL109518 0.87 CXCR3 (0.54) CXCR3KCNH2POLBGAAALDH1A1
SCHEMBL112111 0.86 CXCR3 (0.61) CXCR3KCNH2ALDH1A1LMNAGLA
SCHEMBL112162 0.84 CXCR3 (0.54) CXCR3KCNH2CCR1POLBGAA
SCHEMBL112638 0.84 CXCR3 (0.54) CXCR3KCNH2CCR1POLBGAA
SCHEMBL111123 0.83 CXCR3 (0.51) CXCR3KCNH2POLBGAAALDH1A1
SCHEMBL113639 0.83 CXCR3 (0.57) CXCR3KCNH2CCR1POLBGAA
SCHEMBL114383 0.83 CXCR3 (0.57) CXCR3KCNH2CCR1POLBGAA
SCHEMBL3094512 0.83 CXCR3 (0.53) CXCR3KCNH2CCR1POLBGAA
SCHEMBL3113104 0.82 CXCR3 (0.55) CXCR3KCNH2CCR1POLBGAA

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 1384/4885CCR1 12/4885

“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.