SCHEMBL2744889

SCHEMBL2744889

Nc1ccc(N2CCCN(Cc3ccsc3)CC2)nc1

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.47
OPRK1 P41145 1/20 0.47
ALDH1A1 P00352 3/20 0.43
HRH3 Q9Y5N1 1/20 0.41
DRD2 P14416 1/20 0.41
DRD4 P21917 1/20 0.41
DRD3 P35462 1/20 0.41
MAPT P10636 1/20 0.39
NPBWR1 P48145 1/20 0.39
MCHR1 Q99705 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
LMNA P02545 3/20 0.38
GRIN2D O15399 1/20 0.37
GRIN3B O60391 1/20 0.37
GRIN1 Q05586 1/20 0.37
GRIN2A Q12879 1/20 0.37
GRIN2B Q13224 1/20 0.37
GRIN2C Q14957 1/20 0.37
GRIN3A Q8TCU5 1/20 0.37
F2R P25116 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
SCHEMBL2744864 0.83 HRH3 (0.60) OPRM1OPRK1ALDH1A1HRH3DRD4
SCHEMBL2744129 0.81 CASP1 (0.54) OPRM1OPRK1ALDH1A1HRH3DRD2
SCHEMBL2744080 0.79 CASP1 (0.59) OPRM1OPRK1ALDH1A1HRH3DRD2
SCHEMBL2744707 0.77 ALDH1A1 (0.61) ALDH1A1HRH3DRD4MAPTNPBWR1
SCHEMBL2744105 0.76 CASP1 (0.52) OPRM1OPRK1ALDH1A1HRH3DRD2
SCHEMBL29739677 0.76 GRIN2D (0.56) ALDH1A1MAPTL3MBTL1LMNAGRIN2D
SCHEMBL940331 0.76 GRIN2D (0.56) ALDH1A1MAPTL3MBTL1LMNAGRIN2D
SCHEMBL6702159 0.75 ALDH1A1 (0.54) ALDH1A1DRD4MAPTL3MBTL1LMNA
SCHEMBL2744045 0.75 SMN1; SMN2 (0.57) OPRM1OPRK1ALDH1A1DRD2DRD4
SCHEMBL2744937 0.75 ALDH1A1 (0.49) OPRM1OPRK1ALDH1A1HRH3DRD2

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 OPRM1 4441/4885OPRK1 4090/4885ALDH1A1 4518/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR OPRM1 3463/4885OPRK1 4416/4885ALDH1A1 1851/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 OPRM1 3634/4885OPRK1 4146/4885ALDH1A1 1475/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO OPRM1 4393/4885OPRK1 4519/4885ALDH1A1 2214/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO OPRM1 4393/4885OPRK1 4519/4885ALDH1A1 2214/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO OPRM1 4872/4885OPRK1 4783/4885ALDH1A1 2845/4885

“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.