SCHEMBL1921960

SCHEMBL1921960

COc1ccnc(-c2cc(Nc3cccc4c3CCN(S(C)(=O)=O)C4)ccc2C)n1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 5/20 0.36
JAK2 O60674 6/20 0.36
JAK3 P52333 6/20 0.36
SCN9A Q15858 6/20 0.35
MTOR P42345 4/20 0.35
AKR1C3 P42330 1/20 0.34
TYK2 P29597 1/20 0.34
KDM4E B2RXH2 1/20 0.34
USP2 O75604 1/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPT P10636 1/20 0.34
TSHR P16473 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
HSD17B10 Q99714 1/20 0.34
PIK3CD O00329 1/20 0.34
PIK3C2B O00750 1/20 0.34
PIK3R1 P27986 1/20 0.34
PIK3CB P42338 1/20 0.34
PIK3CG P48736 1/20 0.34
PI4KB Q9UBF8 1/20 0.34

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
SCHEMBL303318 0.90 JAK3 (0.38) PIK3CAJAK2JAK3MTOR
SCHEMBL27935552 0.90 PIK3CA (0.36) PIK3CAJAK2JAK3SCN9AMTOR
SCHEMBL1922599 0.87 JAK2 (0.35) PIK3CAJAK2JAK3SCN9AMTOR
SCHEMBL1923812 0.85 JAK2 (0.39) JAK2JAK3SCN9AAKR1C3ALDH1A1
SCHEMBL1922132 0.84 SCN9A (0.39) JAK2JAK3SCN9AAKR1C3ALDH1A1
SCHEMBL1923739 0.84 JAK2 (0.36) PIK3CAJAK2JAK3SCN9AMTOR
SCHEMBL2029654 0.84 ALDH1A1 (0.41) PIK3CAMTORKDM4EUSP2ALDH1A1
SCHEMBL1921729 0.84 RAF1 (0.35) PIK3CAJAK2JAK3SCN9AMTOR
SCHEMBL302332 0.83 JAK3 (0.41) JAK2JAK3SCN9AKDM4ESMN1; SMN2
SCHEMBL1922316 0.83 JAK2 (0.37) PIK3CAJAK2JAK3SCN9AMTOR

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 17 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
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 PIK3CA 1027/4885JAK2 570/4885JAK3 1093/4885
US-20110152282-A1 HEDGEHOG PATHWAY MODULATORS GLI1, SHH, SMO PIK3CA 516/4885JAK2 303/4885JAK3 512/4885

“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.