SCHEMBL111000

SCHEMBL111000

COc1cc(NC(=O)c2cc(F)ccc2N2CCN(C(=O)CN3CCCCC3=O)CC2)ccn1

nearest known ligand 0.44

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADRA1D P25100 4/20 0.44
ADRA1A P35348 4/20 0.44
ADRA1B P35368 4/20 0.44
KDM4E B2RXH2 1/20 0.41
ALDH1A1 P00352 1/20 0.41
SCN10A Q9Y5Y9 3/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
MET P08581 1/20 0.39
SORT1 Q99523 1/20 0.39
POLB P06746 1/20 0.38
CHRM2 P08172 1/20 0.38
CHRM3 P20309 1/20 0.38
RPS6KA2 Q15349 1/20 0.37
F10 P00742 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
SCHEMBL111334 0.90 ADRA1D (0.43) ADRA1DADRA1AADRA1BSCN10AKMT2A
SCHEMBL3732702 0.89 ADRA1D (0.40) ADRA1DADRA1AADRA1BKDM4EALDH1A1
SCHEMBL3728426 0.89 ADRA1D (0.40) ADRA1DADRA1AADRA1BKDM4EALDH1A1
SCHEMBL109390 0.82 CXCR3 (0.46) KDM4EALDH1A1SCN10AKMT2ASORT1
SCHEMBL13076713 0.80 MAPT (0.42) SCN10AMEN1KMT2ARPS6KA2
SCHEMBL113910 0.80 ADRA1D (0.43) ADRA1DADRA1AADRA1BSCN10AMEN1
SCHEMBL13077401 0.80 CXCR3 (0.42) SCN10AKMT2A
SCHEMBL13076712 0.80 CXCR3 (0.51) KMT2A
SCHEMBL13076636 0.79 SCN10A (0.40) KDM4EALDH1A1SCN10AKMT2AMET
SCHEMBL3105183 0.78 CHRM4 (0.41) ADRA1DADRA1AADRA1BSCN10A

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 15 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 claimed
US-8362249-B2 CXCR3 receptor antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-01-29 US claimed
EP-2424858-A1 CXCR3 RECEPTOR ANTAGONISTS Boehringer Ingelheim International GmbH (DE) 2012-03-07 EP claimed
WO-2010126851-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-11-04 WO claimed
US-20100273781-A1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-28 US claimed
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
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 ADRA1D 283/4885ADRA1A 232/4885ADRA1B 203/4885

“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.