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SCHEMBL311003

SCHEMBL311003

CC(C)(C)OC(=O)N[C@H]1CSC[C@@H](Cc2cc(F)c([N+](=O)[O-])c(F)c2)[C@@H]1O

nearest known ligand 0.34

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ DRD2 P14416 1/20 0.34
▸ MAOA P21397 1/20 0.32
▸ MAOB P27338 1/20 0.32
▸ KDM1A O60341 1/20 0.31
▸ CTSD P07339 3/20 0.31
▸ NFKB1 P19838 1/20 0.31
▸ NFKB2 Q00653 1/20 0.31
▸ RELA Q04206 1/20 0.31
▸ NPY5R Q15761 1/20 0.30
▸ BACE1 P56817 2/20 0.30
▸ CYP3A4 P08684 1/20 0.30
▸ MEN1 O00255 1/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ MAPT P10636 1/20 0.30
▸ KMT2A Q03164 1/20 0.30
▸ SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL3646307 0.91 DRD2 (0.31) DRD2
SCHEMBL310719 0.90 CTSD (0.39) DRD2CTSDBACE1CYP3A4
SCHEMBL310161 0.89 CTSD (0.42) CTSDBACE1CYP3A4
SCHEMBL309772 0.88 CTSD (0.40) CTSDBACE1CYP3A4
SCHEMBL3650137 0.88 DRD2 (0.34) DRD2MAOAMAOBKDM1ACTSD
SCHEMBL3652166 0.88 DRD2 (0.34) DRD2MAOAMAOBKDM1ACTSD
SCHEMBL3217314 0.88 DRD2 (0.34) DRD2MAOAMAOBKDM1ACTSD
SCHEMBL309208 0.85 BACE1 (0.42) CTSDBACE1CYP3A4
SCHEMBL3648586 0.85 DRD2 (0.33) DRD2MAOAMAOBKDM1ACTSD
SCHEMBL3653801 0.80 DRD2 (0.34) DRD2MAOAMAOBKDM1ACTSD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8093406-B2 Cyclic sulfones with aminobenzyl substitution useful as BACE inhibitors NOVARTIS AG (CH) 2012-01-10 — — US disclosed
EP-2303857-A1 CYCLIC SULFONES WITH AMINOBENZYL SUBSTITUTION USEFUL AS BACE INHIBITORS Novartis AG (CH) 2011-04-06 — — EP disclosed
EP-2190833-A1 AMINOBENZYL-SUBSTITUTED CYCLIC SULFONES USEFUL AS BACE INHIBITORS Novartis Ag (CH) 2010-06-02 — — EP disclosed
US-20100056490-A1 Cyclic sulfones with aminobenzyl substitution useful as BACE inhibitors NOVARTIS AG (CH) 2010-03-04 — — US disclosed
WO-2010003976-A1 CYCLIC SULFONES WITH AMINOBENZYL SUBSTITUTION USEFUL AS BACE INHIBITORS NOVARTIS AG (CH) 2010-01-14 — — WO disclosed
WO-2009024615-A1 AMINOBENZYL-SUBSTITUTED CYCLIC SULFONES USEFUL AS BACE INHIBITORS NOVARTIS AG (CH) 2009-02-26 — — WO disclosed
US-20090054427-A1 AMINOBENZYL-SUBSTITUTED CYCLIC SULFONES USEFUL AS BACE INHIBITORS BRIARD EMMANUELLE 2009-02-26 — — US 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-20090054427-A1 AMINOBENZYL-SUBSTITUTED CYCLIC SULFONES USEFUL AS BACE INHIBITORS BACE2, BACE1, APP DRD2 3850/4885MAOA 618/4885MAOB 165/4885
US-20100056490-A1 Cyclic sulfones with aminobenzyl substitution useful as BACE inhibitors BACE2, BACE1, APP DRD2 3969/4885MAOA 1015/4885MAOB 377/4885

“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.