SCHEMBL1921729

SCHEMBL1921729

COc1ccc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)nn1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAF1 P04049 1/20 0.35
BRAF P15056 1/20 0.35
MAPT P10636 5/20 0.35
PTGDR2 Q9Y5Y4 1/20 0.34
SCN9A Q15858 5/20 0.34
MAOB P27338 1/20 0.34
AKR1C3 P42330 1/20 0.34
JAK2 O60674 2/20 0.34
JAK3 P52333 2/20 0.34
PIK3CA P42336 3/20 0.33
MTOR P42345 3/20 0.33
LMNA P02545 1/20 0.33
TP53 P04637 1/20 0.33
THRB P10828 1/20 0.33
KDM4E B2RXH2 1/20 0.33
USP2 O75604 1/20 0.33
ALDH1A1 P00352 1/20 0.33
TSHR P16473 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HSD17B10 Q99714 1/20 0.33

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
SCHEMBL2030732 0.92 MAPT (0.39) RAF1BRAFMAPTPTGDR2JAK2
SCHEMBL1921436 0.90 PTGDR2 (0.36) RAF1BRAFMAPTPTGDR2SCN9A
SCHEMBL1922599 0.90 JAK2 (0.35) PTGDR2SCN9AAKR1C3JAK2JAK3
SCHEMBL1923739 0.88 JAK2 (0.36) MAPTSCN9AJAK2JAK3PIK3CA
SCHEMBL1922316 0.87 JAK2 (0.37) RAF1BRAFPTGDR2SCN9AJAK2
SCHEMBL302851 0.87 PTGDR2 (0.34) RAF1BRAFPTGDR2SCN9AJAK2
SCHEMBL1922657 0.86 PTGDR2 (0.35) MAPTPTGDR2JAK2JAK3LMNA
SCHEMBL1921506 0.86 SCN9A (0.39) SCN9AJAK2JAK3
SCHEMBL2029654 0.86 ALDH1A1 (0.41) MAPTPTGDR2PIK3CAMTORKDM4E
SCHEMBL1921985 0.86 JAK2 (0.39) RAF1BRAFMAPTMAOBJAK2

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 18 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2328871-B1 HEDGEHOG PATHWAY MODULATORS NOVARTIS AG (CH) 2020-04-01 EP claimed
US-8507491-B2 Compounds and compositions as hedgehog pathway inhibitors IRM LLC (BM) 2013-08-13 US claimed
US-20110152282-A1 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2011-06-23 US claimed
EP-2328871-B1 HEDGEHOG PATHWAY MODULATORS NOVARTIS AG (CH) 2020-04-01 EP disclosed
US-9216964-B2 Hedgehog pathway modulators NOVARTIS AG (CH) 2015-12-22 US disclosed
US-9216964-B2 Hedgehog pathway modulators NOVARTIS AG (CH) 2015-12-22 US disclosed
US-9216964-B2 Hedgehog pathway modulators NOVARTIS AG (CH) 2015-12-22 US disclosed
US-20130296333-A1 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2013-11-07 US disclosed
US-20130296333-A1 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2013-11-07 US disclosed
US-20130296333-A1 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2013-11-07 US disclosed
US-8507491-B2 Compounds and compositions as hedgehog pathway inhibitors IRM LLC (BM) 2013-08-13 US disclosed
US-8507491-B2 Compounds and compositions as hedgehog pathway inhibitors IRM LLC (BM) 2013-08-13 US disclosed
US-8507491-B2 Compounds and compositions as hedgehog pathway inhibitors IRM LLC (BM) 2013-08-13 US disclosed
US-20110152282-A1 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2011-06-23 US disclosed
US-20110152282-A1 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2011-06-23 US disclosed
US-20110152282-A1 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2011-06-23 US disclosed
EP-2328871-A2 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2011-06-08 EP disclosed
WO-2010027746-A2 HEDGEHOG PATHWAY MODULATORS IRM LLC (BM) 2010-03-11 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 (2 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-20130296333-A1 HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO RAF1 747/4885BRAF 491/4885MAPT 4224/4885
US-20110152282-A1 HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO RAF1 829/4885BRAF 548/4885MAPT 4518/4885

“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.