SCHEMBL113101

SCHEMBL113101

COc1ccc2nc(NC(=O)c3ccccc3N3CCN(C(=O)Cn4nc(C)cc4C)CC3)sc2c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 6/20 0.56
RAB9A P51151 7/20 0.54
NPC1 O15118 6/20 0.54
MEN1 O00255 5/20 0.54
KDM4E B2RXH2 3/20 0.52
HPGD P15428 3/20 0.52
MAPT P10636 3/20 0.52
ALDH1A1 P00352 2/20 0.52
HSD17B10 Q99714 2/20 0.52
GAA P10253 1/20 0.52
POLB P06746 1/20 0.51
CXCR3 P49682 1/20 0.50
KCNH2 Q12809 1/20 0.50
SCD O00767 7/20 0.49
SMN1; SMN2 Q16637 3/20 0.48
TP53 P04637 2/20 0.48
PKM P14618 1/20 0.48
NFKB1 P19838 1/20 0.48
RECQL P46063 1/20 0.48
NFKB2 Q00653 1/20 0.48

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
SCHEMBL112669 0.90 CXCR3 (0.55) KMT2ARAB9ANPC1MEN1KDM4E
SCHEMBL111758 0.87 RAB9A (0.54) KMT2ARAB9ANPC1MEN1KDM4E
SCHEMBL113279 0.85 CXCR3 (0.51) KMT2ARAB9ANPC1MEN1KDM4E
SCHEMBL113241 0.83 CXCR3 (0.53) KMT2ARAB9ANPC1MEN1KDM4E
SCHEMBL111560 0.82 CXCR3 (0.56) KMT2ARAB9ANPC1KDM4EHPGD
SCHEMBL110697 0.81 CXCR3 (0.51) KMT2AMEN1KDM4EHPGDMAPT
SCHEMBL113280 0.81 CXCR3 (0.54) KMT2ARAB9ANPC1MEN1MAPT
SCHEMBL111883 0.81 CXCR3 (0.58) KMT2ARAB9ANPC1MEN1KDM4E
SCHEMBL111828 0.80 CXCR3 (0.57) KMT2ARAB9ANPC1MEN1KDM4E
SCHEMBL112973 0.80 CXCR3 (0.53) KMT2ARAB9ANPC1KDM4EHPGD

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 KMT2A 3794/4885RAB9A 1421/4885NPC1 719/4885

“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.