SCHEMBL111886

SCHEMBL111886

O=C(Nc1ccncc1)c1ccccc1N1CCN(C(=O)CN2CCCCC2=O)CC1

nearest known ligand 0.45

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADRA1D P25100 6/20 0.44
ADRA1A P35348 6/20 0.44
ADRA1B P35368 6/20 0.44
ADRB2 P07550 1/20 0.44
ADRB3 P13945 1/20 0.44
TRPV1 Q8NER1 1/20 0.44
HTT P42858 3/20 0.43
CHRM2 P08172 4/20 0.42
CHRM3 P20309 4/20 0.42
CHRM1 P11229 3/20 0.42
CHRM4 P08173 3/20 0.42
TYK2 P29597 2/20 0.40
JAK2 O60674 1/20 0.40
KDM4E B2RXH2 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40

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
SCHEMBL13105867 0.86 ADRA1D (0.40) ADRA1DADRA1AADRA1BADRB2ADRB3
SCHEMBL113050 0.85 TRPV1 (0.44) ADRB2ADRB3TRPV1HTTTYK2
SCHEMBL111103 0.85 MALT1 (0.44) ADRA1DADRA1AADRA1BTRPV1
SCHEMBL111334 0.85 ADRA1D (0.43) ADRA1DADRA1AADRA1B
SCHEMBL113910 0.82 ADRA1D (0.43) ADRA1DADRA1AADRA1BTRPV1
SCHEMBL111305 0.82 TRPV1 (0.53) ADRA1DADRA1AADRA1BADRB2ADRB3
SCHEMBL3101690 0.82 HSD17B10 (0.55) TRPV1HTTKDM4ESMN1; SMN2
SCHEMBL3105176 0.82 RAB9A (0.43) TRPV1HTTTYK2JAK2KDM4E
SCHEMBL111684 0.81 HDAC1 (0.41) ADRB2ADRB3TRPV1HTTTYK2
SCHEMBL3105119 0.81 TRPV1 (0.50) ADRB2ADRB3TRPV1HTTTYK2

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 16 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
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.