SCHEMBL3986465

SCHEMBL3986465

CCC(C)OC(=O)C(C(=O)O)c1ccc([N+](=O)[O-])nc1

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.36
NPC1 O15118 1/20 0.33
MITF O75030 1/20 0.32
AKR1C3 P42330 1/20 0.32
AKR1C2 P52895 1/20 0.32
ALDH1A1 P00352 5/20 0.32
GAA P10253 1/20 0.32
PTGS2 P35354 1/20 0.32
TSHR P16473 1/20 0.32
MEN1 O00255 1/20 0.31
KMT2A Q03164 1/20 0.31
GABRA1 P14867 3/20 0.31
GABRG2 P18507 3/20 0.31
GABRB3 P28472 3/20 0.31
GABRA5 P31644 3/20 0.31
GABRA3 P34903 3/20 0.31
GABRA2 P47869 3/20 0.31
GABRA6 Q16445 1/20 0.31
PKM P14618 1/20 0.31
CACNA1C Q13936 1/20 0.31

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
SCHEMBL5774086 0.85 MITF (0.40) MAPTNPC1MITFALDH1A1GAA
SCHEMBL2644412 0.82 MAPT (0.34) MAPTMITFALDH1A1
SCHEMBL4279302 0.81 MAPT (0.43) MAPTNPC1AKR1C3AKR1C2ALDH1A1
SCHEMBL2729712 0.80 MAPT (0.41) MAPTGABRA1GABRG2GABRB3GABRA5
SCHEMBL2729706 0.80 MAPT (0.41) MAPTGABRA1GABRG2GABRB3GABRA5
SCHEMBL4805443 0.79 OXTR (0.41) MAPTALDH1A1MEN1KMT2A
SCHEMBL3986462 0.78 MITF (0.42) MAPTNPC1MITFALDH1A1GAA
SCHEMBL1625368 0.77 AKR1C3 (0.44) MAPTNPC1AKR1C3AKR1C2TSHR
SCHEMBL1625370 0.77 AKR1C3 (0.44) MAPTNPC1AKR1C3AKR1C2TSHR
SCHEMBL3726025 0.76 TSHR (0.44) MAPTNPC1AKR1C3AKR1C2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1515972-B1 AMIDE SUBSTITUTED XANTHINE DERIVATIVES WITH GLUCONEOGENESIS MODULATING ACTIVITY HOFFMANN LA ROCHE (CH) 2009-05-13 EP disclosed
US-7135475-B2 Antidiabetic agents HOFFMANN-LA ROCHE INC. (US) 2006-11-14 US disclosed
EP-1515972-A1 AMIDE SUBSTITUTED XANTHINE DERIVATIVES WITH GLUCONEOGENESIS MODULATING ACTIVITY F. HOFFMANN-LA ROCHE AG (CH) 2005-03-23 EP disclosed
US-20040014766-A1 Amide substituted xanthine derivatives HOFFMANN-LA ROCHE INC. 2004-01-22 US disclosed
WO-2003106459-A1 AMIDE SUBSTITUTED XANTHINE DERIVATIVES WITH GLUCONEOGENESIS MODULATING ACTIVITY F. HOFFMANN-LA ROCHE AG (CH) 2003-12-24 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 (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-20040014766-A1 Amide substituted xanthine derivatives GYS2, GLS2, PYGL MAPT 3897/4885NPC1 820/4885MITF 1238/4885

“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.