SCHEMBL161052

SCHEMBL161052

COc1cc(NC(=O)c2cc(F)ccc2N2CCN(C(=O)CN(C)C(=O)c3ncoc3C)[C@@H](C)C2)ccn1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SCN10A Q9Y5Y9 3/20 0.36
GRM1 Q13255 1/20 0.36
GRM4 Q14833 1/20 0.36
GPR6 P46095 1/20 0.36
KIT P10721 1/20 0.34
SORT1 Q99523 1/20 0.33
MAPT P10636 2/20 0.33
CXCR3 P49682 3/20 0.33
CHRM4 P08173 1/20 0.33
WDR5 P61964 1/20 0.32
CHRM1 P11229 1/20 0.32
HCRTR2 O43614 2/20 0.32
HCRTR1 O43613 1/20 0.32
LIMK2 P53671 1/20 0.32
KDM4E B2RXH2 1/20 0.32
ALDH1A1 P00352 1/20 0.32
POLB P06746 1/20 0.32

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
SCHEMBL165417 1.00 SCN10A (0.36) SCN10AGRM1GRM4GPR6KIT
SCHEMBL115097 0.86 KIT (0.39) SCN10AGPR6KITSORT1MAPT
SCHEMBL114064 0.86 KIT (0.39) SCN10AGPR6KITSORT1MAPT
SCHEMBL164907 0.80 F10 (0.38) MAPTCXCR3KDM4EALDH1A1
SCHEMBL163567 0.80 F10 (0.38) MAPTCXCR3KDM4EALDH1A1
SCHEMBL112788 0.80 SCN10A (0.39) SCN10AGRM1SORT1MAPTCHRM1
SCHEMBL166234 0.79 CXCR3 (0.49) CXCR3
SCHEMBL167726 0.79 CXCR3 (0.49) CXCR3
SCHEMBL3732702 0.78 ADRA1D (0.40) SCN10AKITSORT1CXCR3CHRM4
SCHEMBL3728426 0.78 ADRA1D (0.40) SCN10AKITSORT1CXCR3CHRM4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 SCN10A 1867/4885GRM1 447/4885GRM4 875/4885

“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.