SCHEMBL114199

SCHEMBL114199

O=C(CNc1nccs1)N1CCN(c2ccccc2-c2cnc(N3CCOCC3)nc2)CC1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.42
RAB9A P51151 2/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
NPC1 O15118 1/20 0.40
CNR2 P34972 1/20 0.39
CASR P41180 1/20 0.39
LMNA P02545 2/20 0.39
MTOR P42345 1/20 0.39
JAK2 O60674 1/20 0.39
KDM4E B2RXH2 1/20 0.39
AOC3 Q16853 6/20 0.39
MAPK1 P28482 1/20 0.38
KMT2A Q03164 1/20 0.37
GFER P55789 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
SCHEMBL3727130 0.85 CXCR3 (0.48) PTGS2RAB9ASMN1; SMN2LMNAJAK2
SCHEMBL114165 0.85 KDM4E (0.42) PTGS2RAB9ASMN1; SMN2CNR2MTOR
SCHEMBL115798 0.84 HTR1A (0.42) PTGS2SMN1; SMN2LMNAKMT2AGFER
SCHEMBL13077192 0.84 KMT2A (0.39) PTGS2RAB9ASMN1; SMN2LMNAJAK2
SCHEMBL163411 0.83 PTGS2 (0.42) PTGS2RAB9ASMN1; SMN2NPC1LMNA
SCHEMBL114104 0.83 MTOR (0.46) SMN1; SMN2CNR2CASRMTORKDM4E
SCHEMBL115274 0.81 CHEK1 (0.42) PTGS2RAB9ASMN1; SMN2LMNAJAK2
SCHEMBL15925502 0.76 KMT2A (0.46) SMN1; SMN2LMNAAOC3KMT2A
SCHEMBL114084 0.76 ALDH1A1 (0.41) SMN1; SMN2CNR2LMNAKDM4EAOC3
SCHEMBL112194 0.73 SMN1; SMN2 (0.52) SMN1; SMN2NPC1KMT2A

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-2424840-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-08-06 EP disclosed
EP-2424840-B1 CXCR3 RECEPTOR ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2014-08-06 EP 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
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
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 PTGS2 872/4885RAB9A 1661/4885SMN1; SMN2 4646/4885

“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.