SCHEMBL3981808

SCHEMBL3981808

CCCCn1c(NCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(Cc2ccccc2F)c1=O

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC22A2 O15244 1/20 0.42
▸ ADRB1 P08588 1/20 0.42
▸ SLC6A4 P31645 1/20 0.42
▸ KCNH2 Q12809 1/20 0.42
▸ SLC47A2 Q86VL8 1/20 0.42
▸ SLC47A1 Q96FL8 1/20 0.42
▸ PCK1 P35558 5/20 0.40
▸ DPP4 P27487 1/20 0.39
▸ TAAR1 Q96RJ0 1/20 0.39
▸ TP53 P04637 1/20 0.37
▸ THRB P10828 1/20 0.37
▸ POLB P06746 1/20 0.37
▸ KMT2A Q03164 4/20 0.37
▸ LMNA P02545 2/20 0.37
▸ ALDH1A1 P00352 2/20 0.37
▸ MEN1 O00255 2/20 0.36
▸ HTT P42858 1/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ NPC1 O15118 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
SCHEMBL3977989 0.83 PCK1 (0.57) PCK1DPP4TAAR1TP53THRB
SCHEMBL4616197 0.75 PCK1 (0.38) PCK1POLBKMT2ALMNAALDH1A1
SCHEMBL3985336 0.71 L3MBTL1 (0.50) PCK1POLBKMT2ALMNAALDH1A1
SCHEMBL10563564 0.71 L3MBTL1 (0.48) SLC22A2ADRB1SLC6A4KCNH2SLC47A2
SCHEMBL3981826 0.71 PCK1 (0.78) PCK1
SCHEMBL6266154 0.67 MEN1 (0.56) PCK1TP53POLBKMT2ALMNA
SCHEMBL9386254 0.66 KCNH2 (0.66) SLC22A2ADRB1SLC6A4KCNH2SLC47A2
SCHEMBL9383710 0.65 KCNH2 (0.64) SLC22A2ADRB1SLC6A4KCNH2SLC47A2
SCHEMBL9385063 0.64 KCNH2 (0.65) SLC22A2ADRB1SLC6A4KCNH2SLC47A2
SCHEMBL8780888 0.64 KCNH2 (0.60) KCNH2KMT2ALMNAALDH1A1MEN1

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 10 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
EP-1599477-B1 SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS HOFFMANN LA ROCHE (CH) 2008-01-30 — — EP disclosed
US-7148229-B2 Sulfonamide substituted xanthine derivatives HOFFMAN-LA ROCHE INC. (US) 2006-12-12 — — US disclosed
US-7135475-B2 Antidiabetic agents HOFFMANN-LA ROCHE INC. (US) 2006-11-14 — — US disclosed
EP-1599477-A1 SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2005-11-30 — — EP disclosed
EP-1515972-A1 AMIDE SUBSTITUTED XANTHINE DERIVATIVES WITH GLUCONEOGENESIS MODULATING ACTIVITY F. HOFFMANN-LA ROCHE AG (CH) 2005-03-23 — — EP disclosed
US-20040192708-A1 Sulfonamide substituted xanthine derivatives DUNTEN PETER W (US) 2004-09-30 — — US disclosed
WO-2004074288-A1 SULFONAMIDE SUBSTITUTED XANTHINE DERIVATIVES FOR USE AS PEPCK INHIBITORS F. HOFFMANN-LA ROCHE AG (CH) 2004-09-02 — — WO 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 (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-20040014766-A1 Amide substituted xanthine derivatives GYS2, GLS2, PYGL SLC22A2 681/4885ADRB1 364/4885SLC6A4 499/4885
US-20040192708-A1 Sulfonamide substituted xanthine derivatives GYS2, SLC5A1, SLC5A2 SLC22A2 559/4885ADRB1 652/4885SLC6A4 349/4885

“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.

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