Sugi Predict

Sugi Predict / Compounds / SCHEMBL2744937

SCHEMBL2744937

SCHEMBL2744937

Nc1ccc(N2CCCN(Cc3c(F)cccc3F)CC2)nc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 4/20 0.49
▸ KDM4E B2RXH2 2/20 0.49
▸ POLB P06746 2/20 0.49
▸ TSHR P16473 1/20 0.49
▸ OPRM1 P35372 1/20 0.48
▸ OPRK1 P41145 1/20 0.48
▸ MEN1 O00255 2/20 0.43
▸ KMT2A Q03164 2/20 0.43
▸ MAPK1 P28482 1/20 0.43
▸ SMN1; SMN2 Q16637 1/20 0.43
▸ RET P07949 1/20 0.42
▸ MAPT P10636 2/20 0.41
▸ GRIN2D O15399 1/20 0.40
▸ GRIN3B O60391 1/20 0.40
▸ GRIN1 Q05586 1/20 0.40
▸ GRIN2A Q12879 1/20 0.40
▸ GRIN2B Q13224 1/20 0.40
▸ GRIN2C Q14957 1/20 0.40
▸ GRIN3A Q8TCU5 1/20 0.40
▸ TMEM97 Q5BJF2 3/20 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
SCHEMBL2744541 0.87 AR (0.49) ALDH1A1KDM4EPOLBOPRM1OPRK1
SCHEMBL2744824 0.82 OPRM1 (0.43) ALDH1A1KDM4ETSHROPRM1OPRK1
SCHEMBL2744864 0.81 HRH3 (0.60) ALDH1A1OPRM1OPRK1MAPTGRIN2D
SCHEMBL22516902 0.80 ALDH1A1 (0.54) ALDH1A1KDM4EPOLBTSHROPRM1
SCHEMBL2744072 0.78 KDM4E (0.49) ALDH1A1KDM4EOPRM1OPRK1KMT2A
SCHEMBL2744129 0.78 CASP1 (0.54) ALDH1A1POLBOPRM1OPRK1MAPT
SCHEMBL2744080 0.77 CASP1 (0.59) ALDH1A1KDM4EPOLBOPRM1OPRK1
SCHEMBL2744444 0.77 ALDH1A1 (0.61) ALDH1A1KDM4ETSHROPRM1OPRK1
SCHEMBL940331 0.77 GRIN2D (0.56) ALDH1A1KDM4EPOLBMEN1KMT2A
SCHEMBL29739677 0.77 GRIN2D (0.56) ALDH1A1KDM4EPOLBMEN1KMT2A

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 28 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-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS DORSCH MARION (US) 2014-07-17 — — US disclosed
US-8778927-B2 Smoothened antagonism for the treatment of hedgehog pathway-related disorders NOVARTIS AG (CH) 2014-07-15 — — US disclosed
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS IRM LLC (BM) 2010-08-05 — — US 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 (5 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-20150209365-A1 Methods and Compositions for Treating Luekemia MCL1, ABL1, BCR ALDH1A1 1851/4885KDM4E 2329/4885POLB 2763/4885
US-20100197659-A1 BIPHENYLCARBOXAMIDE DERIVATIVES AS HEDGEHOD PATHWAY MODULATORS GLI1, SHH, GLI2 ALDH1A1 1475/4885KDM4E 1039/4885POLB 4636/4885
US-20090203666-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO ALDH1A1 2214/4885KDM4E 1129/4885POLB 4389/4885
US-20120196849-A1 COMPOUNDS AND COMPOSITIONS AS HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO ALDH1A1 2214/4885KDM4E 1129/4885POLB 4389/4885
US-20140200217-A1 SMOOTHENED ANTAGONISM FOR THE TREATMENT OF HEDGEHOG PATHWAY-RELATED DISORDERS GLI1, SHH, SMO ALDH1A1 2845/4885KDM4E 1460/4885POLB 4611/4885

“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.