Sugi Predict

Sugi Predict / Compounds / SCHEMBL2589641

SCHEMBL2589641

SCHEMBL2589641

CCOC(=O)[C@H](F)[C@](C)(N[S@+]([O-])C(C)(C)C)c1ccccc1F

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ BACE1 P56817 2/20 0.36
▸ HDAC3 O15379 1/20 0.35
▸ HDAC1 Q13547 1/20 0.35
▸ HDAC2 Q92769 1/20 0.35
▸ HDAC6 Q9UBN7 1/20 0.35
▸ SMN1; SMN2 Q16637 5/20 0.34
▸ NPC1 O15118 2/20 0.34
▸ RAB9A P51151 2/20 0.34
▸ ALDH1A1 P00352 2/20 0.34
▸ KDM4E B2RXH2 2/20 0.34
▸ CYP1A2 P05177 1/20 0.34
▸ CYP2C19 P33261 1/20 0.34
▸ TSHR P16473 1/20 0.34
▸ ADRB2 P07550 4/20 0.34
▸ ADRB1 P08588 4/20 0.34
▸ ADRB3 P13945 4/20 0.34
▸ NLRP3 Q96P20 1/20 0.33
▸ LMNA P02545 2/20 0.33
▸ HPGD P15428 1/20 0.33
▸ MMP8 P22894 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
SCHEMBL12981966 1.00 BACE1 (0.36) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL12982216 1.00 BACE1 (0.36) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL2588861 1.00 BACE1 (0.36) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL17169200 0.88 BACE1 (0.36) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL19536254 0.87 BACE1 (0.34) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL19536250 0.87 BACE1 (0.34) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL17758683 0.87 BACE1 (0.34) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL17169473 0.86 SMN1; SMN2 (0.33) HDAC3HDAC1HDAC2HDAC6SMN1; SMN2
SCHEMBL12981154 0.86 BACE1 (0.39) BACE1HDAC3HDAC1HDAC2HDAC6
SCHEMBL12981239 0.86 BACE1 (0.39) BACE1HDAC3HDAC1HDAC2HDAC6

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
US-20170313658-A1 2-Amino-3,5-Difluoro-3,6-Dimethyl-6-Phenyl-3,4,5,6-Tetrahydropyridines as BACE1 Inhibitors for Treating Alzheimer's Disease H. LUNDBECK A/S (DK) 2017-11-02 — — US disclosed
US-20170313658-A1 2-Amino-3,5-Difluoro-3,6-Dimethyl-6-Phenyl-3,4,5,6-Tetrahydropyridines as BACE1 Inhibitors for Treating Alzheimer's Disease H. LUNDBECK A/S (DK) 2017-11-02 — — US disclosed
US-9758513-B2 Dihydrooxazine or oxazepine derivatives having BACE1 inhibitory activity SHIONOGI & CO., LTD. (JP) 2017-09-12 — — US disclosed
US-9758513-B2 Dihydrooxazine or oxazepine derivatives having BACE1 inhibitory activity SHIONOGI & CO., LTD. (JP) 2017-09-12 — — US disclosed
WO-2017050978-A1 2,3,4,5-TETRAHYDROPYRIDIN-6-AMINE DERIVATIVES JANSSEN PHARMACEUTICA NV (BE) 2017-03-30 — — WO disclosed
US-20170073337-A1 DIHYDROTHIAZINE AND DIHYDROOXAZINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2017-03-16 — — US disclosed
US-20170073337-A1 DIHYDROTHIAZINE AND DIHYDROOXAZINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2017-03-16 — — US disclosed
US-20170008881-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO (JP) 2017-01-12 — — US disclosed
US-20170008881-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY SHIONOGI & CO (JP) 2017-01-12 — — US disclosed
US-9540359-B2 Dihydrooxazine or oxazepine derivatives having BACE1 inhibitory activity SHIONOGI & CO., LTD. (JP) 2017-01-10 — — US disclosed
US-8785436-B2 1,3-oxazines as BACE 1 and/or BACE2 inhibitors HOFFMANN-LA ROCHE INC. (US) 2014-07-22 — — US disclosed
US-8754075-B2 1,3-oxazines as BACE1 and/or BACE2 inhibitors HOFFMANN-LA ROCHE INC. (US) 2014-06-17 — — US disclosed
EP-2709992-A1 1,3-OXAZINES AS BACE1 AND/OR BACE2 INHIBITORS F. Hoffmann-La Roche AG (CH) 2014-03-26 — — EP disclosed
EP-2697208-A1 1,3 OXAZINES AS BACE1 AND/OR BACE2 INHIBITORS F. Hoffmann-La Roche AG (CH) 2014-02-19 — — EP disclosed
EP-2566855-A1 2,5,6,7-TETRAHYDRO-[1,4]OXAZEPIN-3-YLAMINE OR 2,3,6,7-TETRAHYDRO-[1,4]OXAZEPIN-5-YLAMINE COMPOUNDS F. Hoffmann-La Roche AG (CH) 2013-03-13 — — EP disclosed
US-20120295900-A1 1,3-OXAZINES AS BACE 1 AND/OR BACE2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-11-22 — — US disclosed
WO-2012156284-A1 1,3-OXAZINES AS BACE1 AND/OR BACE2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-11-22 — — WO disclosed
WO-2012139993-A1 1,3 OXAZINES AS BACE1 AND/OR BACE2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2012-10-18 — — WO disclosed
US-20120258962-A1 1,3-OXAZINES AS BACE1 AND/OR BACE2 INHIBITORS F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2012-10-11 — — US disclosed
WO-2011138293-A1 2,5,6,7-TETRAHYDRO-[1,4]OXAZEPIN-3-YLAMINE OR 2,3,6,7-TETRAHYDRO-[1,4]OXAZEPIN-5-YLAMINE COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2011-11-10 — — 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-20170073337-A1 DIHYDROTHIAZINE AND DIHYDROOXAZINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY BACE1, BACE2, APP BACE1 1/4885HDAC3 1392/4885HDAC1 421/4885
US-20170313658-A1 2-Amino-3,5-Difluoro-3,6-Dimethyl-6-Phenyl-3,4,5,6-Tetrahydropyridines as BACE1 Inhibitors for Treating Alzheimer's Disease BACE1, BACE2, APP BACE1 1/4885HDAC3 2208/4885HDAC1 1130/4885
US-20120258962-A1 1,3-OXAZINES AS BACE1 AND/OR BACE2 INHIBITORS BACE2, BACE1, PSEN1 BACE1 2/4885HDAC3 2630/4885HDAC1 597/4885
US-20170008881-A1 DIHYDROOXAZINE OR OXAZEPINE DERIVATIVES HAVING BACE1 INHIBITORY ACTIVITY BACE1, APP, BACE2 BACE1 1/4885HDAC3 470/4885HDAC1 142/4885
US-20120295900-A1 1,3-OXAZINES AS BACE 1 AND/OR BACE2 INHIBITORS BACE2, BACE1, PSEN1 BACE1 2/4885HDAC3 3795/4885HDAC1 1322/4885

“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.