SCHEMBL1974703

SCHEMBL1974703

CC(C)(C)[S@@+]([O-])N[C@](C)(c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)CO

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PDK1 Q15118 1/20 0.46
PDK2 Q15119 1/20 0.46
PDK3 Q15120 1/20 0.46
PDK4 Q16654 1/20 0.46
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
ALDH1A1 P00352 1/20 0.39
RORC P51449 2/20 0.38
HSD17B10 Q99714 1/20 0.38
HSD11B1 P28845 2/20 0.36
POLB P06746 1/20 0.36
ADRB2 P07550 1/20 0.36
ADRB1 P08588 1/20 0.36
ADRB3 P13945 1/20 0.36
TDP1 Q9NUW8 1/20 0.35
KDM4E B2RXH2 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35

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
SCHEMBL1976718 0.88 ALDH1A1 (0.41) PDK1PDK2PDK3PDK4MEN1
SCHEMBL4083097 0.88 ALDH1A1 (0.41) PDK1PDK2PDK3PDK4MEN1
SCHEMBL1978819 0.82 THRB (0.42) PDK1PDK2PDK3PDK4KMT2A
SCHEMBL1978825 0.82 THRB (0.42) PDK1PDK2PDK3PDK4KMT2A
SCHEMBL1978823 0.82 THRB (0.42) PDK1PDK2PDK3PDK4KMT2A
SCHEMBL1974309 0.81 HTT (0.36) PDK1PDK2PDK3PDK4MEN1
SCHEMBL1991421 0.79 PDK1 (0.45) PDK1PDK2PDK3PDK4MEN1
SCHEMBL1976300 0.78 PDK1 (0.50) PDK1PDK2PDK3PDK4MEN1
SCHEMBL1976302 0.78 PDK1 (0.50) PDK1PDK2PDK3PDK4MEN1
SCHEMBL4074382 0.77 ALDH1A1 (0.42) PDK1PDK2PDK3PDK4MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8389513-B2 2-amino-5,5-difluoro-5,6-dihydro-4H-[1,3]oxazin-4-yl)-phenyl]-amides HOFFMANN-LA ROCHE INC. (US) 2013-03-05 US disclosed
US-20110144097-A1 2-AMINO-5,5-DIFLUORO-5,6-DIHYDRO-4H-[1,3]OXAZIN-4-YL)-PHENYL]-AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 US disclosed
WO-2011069934-A1 2-AMINO-5, 5-DIFLUORO-5, 6-DIHYDRO-4H-OXAZINES AS BACE 1 AND/OR BACE 2 INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 WO disclosed
US-20110144097-A1 2-AMINO-5,5-DIFLUORO-5,6-DIHYDRO-4H-[1,3]OXAZIN-4-YL)-PHENYL]-AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 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 (1 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-20110144097-A1 2-AMINO-5,5-DIFLUORO-5,6-DIHYDRO-4H-[1,3]OXAZIN-4-YL)-PHENYL]-AMIDES BACE2, BACE1, APP PDK1 1959/4885PDK2 602/4885PDK3 1981/4885

“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.