SCHEMBL4083097

SCHEMBL4083097

CC(C)(C)[S@+]([O-])N[C@](C)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 10/20 0.41
HTT P42858 6/20 0.41
GAA P10253 3/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
THRB P10828 1/20 0.41
POLB P06746 2/20 0.37
HIF1A Q16665 1/20 0.37
PDK1 Q15118 1/20 0.37
PDK2 Q15119 1/20 0.37
PDK3 Q15120 1/20 0.37
PDK4 Q16654 1/20 0.37
KMT2A Q03164 6/20 0.36
MAPT P10636 6/20 0.36
MEN1 O00255 5/20 0.36
LMNA P02545 5/20 0.35
SMN1; SMN2 Q16637 2/20 0.34
NPSR1 Q6W5P4 1/20 0.34
TP53 P04637 1/20 0.33
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 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
SCHEMBL1976718 1.00 ALDH1A1 (0.41) ALDH1A1HTTGAAL3MBTL1THRB
SCHEMBL4074382 0.90 ALDH1A1 (0.42) ALDH1A1HTTGAAL3MBTL1THRB
SCHEMBL1974703 0.88 PDK1 (0.46) ALDH1A1POLBPDK1PDK2PDK3
SCHEMBL1974309 0.86 HTT (0.36) ALDH1A1HTTGAAL3MBTL1THRB
SCHEMBL2589933 0.81 BACE1 (0.33)
SCHEMBL2589937 0.81 BACE1 (0.33)
SCHEMBL1972868 0.81 BACE1 (0.33)
SCHEMBL2589932 0.81 BACE1 (0.33)
SCHEMBL10295522 0.81 ALDH1A1 (0.42) ALDH1A1HTTGAAL3MBTL1THRB
SCHEMBL1976993 0.81 ALDH1A1 (0.42) ALDH1A1HTTGAAL3MBTL1THRB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8541408-B2 Aminodihydrothiazine derivatives substituted with a cyclic group SHIONOGI & CO., LTD. (JP) 2013-09-24 US disclosed
US-8507479-B2 2013-08-13 US disclosed
US-8507479-B2 2013-08-13 US disclosed
US-20120172355-A1 AMINODIHYDROTHIAZINE DERIVATIVES SUBSTITUTED WITH A CYCLIC GROUP SHIONOGI & CO., LTD. (JP) 2012-07-05 US disclosed
US-8168630-B2 Aminodihydrothiazine derivatives substituted with a cyclic group SHIONOGI & CO., LTD. (JP) 2012-05-01 US disclosed
US-20100075957-A1 AMINODIHYDROTHIAZINE DERIVATIVES SUBSTITUTED WITH A CYCLIC GROUP SHIONOGI & CO., LTD. (JP) 2010-03-25 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-20120172355-A1 AMINODIHYDROTHIAZINE DERIVATIVES SUBSTITUTED WITH A CYCLIC GROUP APP, IAPP, APBA1 ALDH1A1 1525/4885HTT 4/4885GAA 3572/4885
US-20100075957-A1 AMINODIHYDROTHIAZINE DERIVATIVES SUBSTITUTED WITH A CYCLIC GROUP APP, IAPP, APBA1 ALDH1A1 1383/4885HTT 6/4885GAA 3449/4885

“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.