SCHEMBL2744129

SCHEMBL2744129

Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 4/20 0.54
CASP5 P51878 4/20 0.54
CASP4 P49662 3/20 0.54
OPRM1 P35372 1/20 0.53
OPRK1 P41145 1/20 0.53
HRH3 Q9Y5N1 1/20 0.49
ALDH1A1 P00352 2/20 0.44
CCR2 P41597 1/20 0.44
MAPT P10636 1/20 0.44
NPBWR1 P48145 1/20 0.44
MCHR1 Q99705 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.44
POLB P06746 1/20 0.41
DRD2 P14416 2/20 0.41
DRD4 P21917 2/20 0.41
DRD3 P35462 2/20 0.41
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
LSS P48449 1/20 0.40
HTR1A P08908 1/20 0.39

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
SCHEMBL2744105 0.95 CASP1 (0.52) CASP1CASP5CASP4OPRM1OPRK1
SCHEMBL2744864 0.88 HRH3 (0.60) CASP1CASP5OPRM1OPRK1HRH3
SCHEMBL2744080 0.86 CASP1 (0.59) CASP1CASP5CASP4OPRM1OPRK1
SCHEMBL2744707 0.82 ALDH1A1 (0.61) CASP1CASP5HRH3ALDH1A1MAPT
SCHEMBL2744889 0.81 OPRM1 (0.47) CASP1CASP5OPRM1OPRK1HRH3
SCHEMBL2744916 0.81 CASP1 (0.57) CASP1CASP5CASP4ALDH1A1MAPT
SCHEMBL2744072 0.80 KDM4E (0.49) OPRM1OPRK1HRH3ALDH1A1DRD2
SCHEMBL29739677 0.78 GRIN2D (0.56) ALDH1A1MAPTL3MBTL1POLBNPC1
SCHEMBL940331 0.78 GRIN2D (0.56) ALDH1A1MAPTL3MBTL1POLBNPC1
SCHEMBL2744045 0.78 SMN1; SMN2 (0.57) OPRM1OPRK1ALDH1A1POLBDRD2

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 30 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 2384/4885CASP5 2432/4885CASP4 2189/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR CASP1 2563/4885CASP5 2110/4885CASP4 2664/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 CASP1 1418/4885CASP5 1401/4885CASP4 1723/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO CASP1 3551/4885CASP5 3304/4885CASP4 3565/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO CASP1 3551/4885CASP5 3304/4885CASP4 3565/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO CASP1 2946/4885CASP5 2573/4885CASP4 3111/4885

“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.