SCHEMBL112924

SCHEMBL112924

Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nc(C4CCCCC4)cs3)CC2)n1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CXCR3 P49682 2/20 0.51
KCNH2 Q12809 1/20 0.51
ALDH1A1 P00352 3/20 0.39
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
TMIGD3 P0DMS9 1/20 0.39
ADORA2A P29274 1/20 0.39
ADORA1 P30542 1/20 0.39
GAA P10253 2/20 0.38
LMNA P02545 1/20 0.38
RORC P51449 1/20 0.38
POLB P06746 1/20 0.38
DNM1L O00429 1/20 0.37
IDO1 P14902 1/20 0.37
RAB9A P51151 2/20 0.36
PIM1 P11309 1/20 0.36
PIM3 Q86V86 1/20 0.36
KDM4E B2RXH2 1/20 0.36

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
SCHEMBL111883 0.88 CXCR3 (0.58) CXCR3KCNH2ALDH1A1CYP1A2CYP3A4
SCHEMBL111739 0.84 CXCR3 (0.54) CXCR3KCNH2ALDH1A1CYP1A2CYP3A4
SCHEMBL110653 0.84 CXCR3 (0.54) CXCR3KCNH2ALDH1A1CYP1A2CYP3A4
SCHEMBL111123 0.84 CXCR3 (0.51) CXCR3KCNH2ALDH1A1GAALMNA
SCHEMBL111916 0.84 CXCR3 (0.51) CXCR3KCNH2ALDH1A1GAALMNA
SCHEMBL3094512 0.83 CXCR3 (0.53) CXCR3KCNH2ALDH1A1CYP1A2CYP3A4
SCHEMBL113707 0.83 CXCR3 (0.53) CXCR3KCNH2ALDH1A1CYP1A2CYP3A4
SCHEMBL112665 0.82 MAPT (0.54) CXCR3KCNH2ALDH1A1CYP1A2CYP3A4
SCHEMBL113542 0.81 CXCR3 (0.60) CXCR3KCNH2ALDH1A1CYP1A2CYP3A4
SCHEMBL112669 0.81 CXCR3 (0.55) CXCR3KCNH2ALDH1A1GAALMNA

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 CXCR3 1/4885KCNH2 1384/4885ALDH1A1 1720/4885

“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.