SCHEMBL2744077

SCHEMBL2744077

NC(=O)c1[c]ccc(N2CCCN(Cc3cccnc3)CC2)n1

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 1/20 0.53
CASP4 P49662 1/20 0.53
CASP5 P51878 1/20 0.53
CHRNB2 P17787 1/20 0.49
CHRNA4 P43681 1/20 0.49
OPRM1 P35372 1/20 0.46
OPRK1 P41145 1/20 0.46
KDM4E B2RXH2 4/20 0.43
ALDH1A1 P00352 3/20 0.43
TDP1 Q9NUW8 2/20 0.43
HSD11B1 P28845 1/20 0.43
HRH3 Q9Y5N1 1/20 0.43
DRD2 P14416 1/20 0.42
DRD4 P21917 1/20 0.42
DRD3 P35462 1/20 0.42
PIK3CD O00329 1/20 0.42
GFER P55789 1/20 0.41
TRPV6 Q9H1D0 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
SCHEMBL2744912 0.96 CASP1 (0.52) CASP1CASP4CASP5CHRNB2CHRNA4
SCHEMBL2744862 0.89 HRH3 (0.52) CASP1CASP4CASP5OPRM1OPRK1
SCHEMBL2744127 0.88 CASP1 (0.50) CASP1CASP4CASP5OPRM1OPRK1
SCHEMBL2744706 0.84 AURKA (0.48) CASP1CASP4CASP5OPRM1OPRK1
SCHEMBL2744104 0.83 CASP1 (0.48) CASP1CASP4CASP5OPRM1OPRK1
SCHEMBL2744070 0.81 KDM4E (0.50) OPRM1OPRK1KDM4EALDH1A1HSD11B1
SCHEMBL2744888 0.81 OPRM1 (0.45) CASP1CASP4CASP5OPRM1OPRK1
SCHEMBL2744933 0.80 OPRM1 (0.45) OPRM1OPRK1KDM4EALDH1A1TDP1
SCHEMBL2744598 0.78 SIGMAR1 (0.49) KDM4EALDH1A1
SCHEMBL2744442 0.78 ALDH1A1 (0.50) OPRM1OPRK1KDM4EALDH1A1DRD2

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 29 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2363393-B1 Compounds and compositions as hedgehog pathway modulators NOVARTIS AG (CH) 2015-08-12 EP claimed
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2012-08-02 US claimed
US-8178563-B2 Compounds and compositions as hedgehog pathway modulators IRM LLC (BM) 2012-05-15 US claimed
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS IRM LLC (BM) 2010-08-05 US claimed
EP-2162190-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2010-03-17 EP claimed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US claimed
EP-2021328-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-02-11 EP claimed
WO-2008154259-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2008-12-18 WO claimed
WO-2007131201-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2007-11-15 WO claimed
EP-3023097-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS Novartis AG (CH) 2016-05-25 EP disclosed
EP-2363393-B1 Compounds and compositions as hedgehog pathway modulators NOVARTIS AG (CH) 2015-08-12 EP disclosed
US-20150209365-A1 Methods and Compositions for Treating Luekemia NOVARTIS AG (CH) 2015-07-30 US disclosed
US-20150025074-A1 METHODS AND COMPOSITIONS FOR TREATING SOLID TUMORS AND OTHER MALIGNANCIES BUONAMICI SILVIA (US) 2015-01-22 US disclosed
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS DORSCH MARION (US) 2014-07-17 US disclosed
WO-2010037715-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS NOVARTIS AG (CH) 2010-04-08 WO disclosed
EP-2162190-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2010-03-17 EP disclosed
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-08-13 US disclosed
EP-2021328-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2009-02-11 EP disclosed
WO-2008154259-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2008-12-18 WO disclosed
WO-2007131201-A2 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2007-11-15 WO 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 (6 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-20150025074-A1 METHODS AND COMPOSITIONS FOR TREATING SOLID TUMORS AND OTHER MALIGNANCIES MTOR, ULK1, HRAS CASP1 2384/4885CASP4 2189/4885CASP5 2432/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR CASP1 2563/4885CASP4 2664/4885CASP5 2110/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 CASP1 1418/4885CASP4 1723/4885CASP5 1401/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO CASP1 3551/4885CASP4 3565/4885CASP5 3304/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO CASP1 3551/4885CASP4 3565/4885CASP5 3304/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO CASP1 2946/4885CASP4 3111/4885CASP5 2573/4885

“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.