SCHEMBL111857

SCHEMBL111857

O=C(Nc1ccncc1)c1ccccc1N1CCN(C(=O)CNc2ccccc2)CC1

nearest known ligand 0.47

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TRPV1 Q8NER1 1/20 0.47
ALDH1A1 P00352 1/20 0.45
RAB9A P51151 1/20 0.45
KMT2A Q03164 1/20 0.45
TYK2 P29597 3/20 0.44
HTT P42858 3/20 0.44
JAK2 O60674 2/20 0.44
POLB P06746 2/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
KDM4E B2RXH2 1/20 0.43
MC4R P32245 1/20 0.42
ALOX15 P16050 1/20 0.42
HSD17B10 Q99714 1/20 0.42
MAPT P10636 1/20 0.42

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
SCHEMBL111735 0.85 RAB9A (0.47) TRPV1ALDH1A1RAB9AKMT2ATYK2
SCHEMBL3105119 0.85 TRPV1 (0.50) TRPV1ALDH1A1KMT2ATYK2HTT
SCHEMBL112087 0.83 CYP1A2 (0.48) ALDH1A1RAB9AKMT2ASMN1; SMN2KDM4E
SCHEMBL3732859 0.81 CXCR3 (0.52) TRPV1ALDH1A1RAB9AKMT2AMC4R
SCHEMBL3101424 0.80 YAP1 (0.54) ALDH1A1RAB9AKMT2APOLBSMN1; SMN2
SCHEMBL162486 0.80 RAB9A (0.44) TRPV1RAB9AKMT2ATYK2HTT
SCHEMBL3101690 0.80 HSD17B10 (0.55) TRPV1ALDH1A1KMT2AHTTSMN1; SMN2
SCHEMBL18426608 0.80 HTT (0.56) ALDH1A1RAB9ATYK2HTTJAK2
SCHEMBL111736 0.80 MAPT (0.44) TRPV1ALDH1A1RAB9AKMT2ATYK2
SCHEMBL3105110 0.80 TRPV1 (0.51) TRPV1ALDH1A1RAB9AKMT2ATYK2

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 332/4885ALDH1A1 1720/4885RAB9A 1421/4885

“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.