SCHEMBL2744072

SCHEMBL2744072

Nc1ccc(N2CCCN(Cc3ccccn3)CC2)nc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.49
ALDH1A1 P00352 2/20 0.49
NPSR1 Q6W5P4 1/20 0.49
RET P07949 6/20 0.46
DRD2 P14416 3/20 0.46
DRD4 P21917 3/20 0.46
DRD3 P35462 3/20 0.46
HTR1A P08908 2/20 0.46
HTR2A P28223 2/20 0.46
HTR7 P34969 2/20 0.46
KMT2A Q03164 2/20 0.45
CYP1A2 P05177 1/20 0.45
CYP2C19 P33261 1/20 0.45
LMNA P02545 1/20 0.45
GFER P55789 1/20 0.45
HRH3 Q9Y5N1 1/20 0.44
OPRM1 P35372 1/20 0.43
OPRK1 P41145 1/20 0.43
CNR2 P34972 1/20 0.43
GRIN2D O15399 1/20 0.43

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
SCHEMBL2744468 0.95 ALDH1A1 (0.53) KDM4EALDH1A1NPSR1RETDRD2
SCHEMBL2744864 0.84 HRH3 (0.60) ALDH1A1DRD4HTR7HRH3OPRM1
SCHEMBL2744129 0.80 CASP1 (0.54) ALDH1A1DRD2DRD4DRD3HTR1A
SCHEMBL30936089 0.80 ALDH1A1 (0.62) KDM4EALDH1A1NPSR1DRD2DRD4
SCHEMBL12858870 0.80 ALDH1A1 (0.62) KDM4EALDH1A1NPSR1DRD2DRD4
SCHEMBL8634159 0.80 CYP1A2 (0.65) KDM4EALDH1A1NPSR1KMT2ACYP1A2
SCHEMBL2744080 0.80 CASP1 (0.59) KDM4EALDH1A1RETDRD2DRD4
SCHEMBL22495310 0.78 GRIN2D (0.56) KDM4EALDH1A1NPSR1DRD2DRD4
SCHEMBL2744937 0.78 ALDH1A1 (0.49) KDM4EALDH1A1RETDRD2DRD4
SCHEMBL2744707 0.78 ALDH1A1 (0.61) ALDH1A1DRD4HTR7HRH3GRIN2D

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 KDM4E 1283/4885ALDH1A1 4518/4885NPSR1 4445/4885
US-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR KDM4E 2329/4885ALDH1A1 1851/4885NPSR1 4068/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 KDM4E 1039/4885ALDH1A1 1475/4885NPSR1 3726/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO KDM4E 1129/4885ALDH1A1 2214/4885NPSR1 4329/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO KDM4E 1129/4885ALDH1A1 2214/4885NPSR1 4329/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO KDM4E 1460/4885ALDH1A1 2845/4885NPSR1 4733/4885

“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.