SCHEMBL113050

SCHEMBL113050

O=C(Nc1ccncc1)c1ccccc1N1CCN(C(=O)CN2CCNC2=O)CC1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 1/20 0.44
HTT P42858 3/20 0.41
TYK2 P29597 2/20 0.41
JAK2 O60674 1/20 0.41
ADRB2 P07550 1/20 0.41
ADRB3 P13945 1/20 0.41
POLB P06746 1/20 0.41
KDM4E B2RXH2 3/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
ALDH1A1 P00352 2/20 0.40
LMNA P02545 1/20 0.39
RXFP1 Q9HBX9 1/20 0.39
GAA P10253 1/20 0.38
NCOA1 Q15788 1/20 0.38
NCOA3 Q9Y6Q9 1/20 0.38
MAPK1 P28482 1/20 0.38

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
SCHEMBL111886 0.85 ADRA1D (0.44) TRPV1HTTTYK2JAK2ADRB2
SCHEMBL3113181 0.83 TRPV1 (0.41) TRPV1HTTTYK2JAK2ADRB2
SCHEMBL3101690 0.83 HSD17B10 (0.55) TRPV1HTTKDM4ESMN1; SMN2ALDH1A1
SCHEMBL3105176 0.83 RAB9A (0.43) TRPV1HTTTYK2JAK2KDM4E
SCHEMBL3105119 0.82 TRPV1 (0.50) TRPV1HTTTYK2JAK2ADRB2
SCHEMBL111684 0.80 HDAC1 (0.41) TRPV1HTTTYK2JAK2ADRB2
SCHEMBL111857 0.79 TRPV1 (0.47) TRPV1HTTTYK2JAK2POLB
SCHEMBL162320 0.79 CXCR3 (0.51) TRPV1HTTTYK2SMN1; SMN2ALDH1A1
SCHEMBL27942187 0.78 PRKCI (0.53) TRPV1HTTTYK2JAK2POLB
SCHEMBL111833 0.78 CXCR3 (0.61) TRPV1TYK2SMN1; SMN2ALDH1A1LMNA

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 TRPV1 332/4885HTT 4213/4885TYK2 1297/4885

“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.