Sugi Predict

Sugi Predict / Compounds / SCHEMBL967975

SCHEMBL967975

SCHEMBL967975

COC(=O)c1nc(N2CCCCS2(O)O)c2cccnc2c1OS(=O)(=O)c1ccc(C)cc1

nearest known ligand 0.65

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ CALCA P06881 6/20 0.42
▸ COMT P21964 5/20 0.37
▸ GBA1 P04062 1/20 0.36
▸ TDP1 Q9NUW8 5/20 0.36
▸ KDM4E B2RXH2 3/20 0.36
▸ ALDH1A1 P00352 2/20 0.36
▸ HTT P42858 2/20 0.36
▸ SMN1; SMN2 Q16637 2/20 0.36
▸ LMNA P02545 1/20 0.36
▸ MAPT P10636 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ MEN1 O00255 3/20 0.36
▸ KMT2A Q03164 3/20 0.36
▸ PKM P14618 1/20 0.36
▸ NPC1 O15118 1/20 0.35
▸ GAA P10253 1/20 0.35
▸ GFER P55789 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
SCHEMBL967973 0.92 CALCA (0.51) CALCACOMTGBA1TDP1KDM4E
SCHEMBL6386076 0.86 CALCA (0.58) CALCATDP1L3MBTL1PKM
SCHEMBL4070352 0.81 CALCA (0.46) CALCACOMT
SCHEMBL4067974 0.81 CALCA (0.56) CALCACOMTTDP1KDM4EHTT
SCHEMBL4062083 0.80 CALCA (0.45) CALCACOMTKDM4EALDH1A1L3MBTL1
SCHEMBL7258042 0.80 TDP1 (0.46) COMTTDP1KDM4EALDH1A1HTT
SCHEMBL967038 0.79 TDP1 (0.43) COMTTDP1KDM4EALDH1A1HTT
SCHEMBL13812899 0.79 TDP1 (0.45) COMTTDP1KDM4EALDH1A1HTT
SCHEMBL7262571 0.78 CALCA (0.53) CALCACOMTTDP1KDM4EHTT
SCHEMBL6386078 0.78 CALCA (0.68) CALCATDP1L3MBTL1PKM

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 33 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110003794-A1 Naphthyridine Integrase Inhibitors GSK LLC 2011-01-06 — — US disclosed
US-7812016-B2 Naphthyridine integrase inhibitors SMITHKLINE BEECHAM CORPORATION (US) 2010-10-12 — — US disclosed
EP-1326865-B1 AZA- AND POLYAZA-NAPHTHALENYL CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO INC (US) 2009-05-06 — — EP disclosed
EP-1622615-A4 NAPHTHYRIDINE INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORP (US) 2009-02-18 — — EP disclosed
EP-1496836-B1 N-(SUBSTITUTED BENZYL)-8-HYDROXY-1,6-NAPHTHYRIDINE-7- CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO INC (US) 2008-09-24 — — EP disclosed
US-7323460-B2 N-(substituted benzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamides useful as HIV integrase inhibitors MERCK & CO., INC. (US) 2008-01-29 — — US disclosed
US-20070142365-A1 Naphthyridine integrase inhibitors GSK LLC 2007-06-21 — — US disclosed
US-20060211687-A1 Potassium salt of an hiv integrase inhibitor MERCK & CO., INC. 2006-09-21 — — US disclosed
EP-1496836-A4 N-(SUBSTITUTED BENZYL)-8-HYDROXY-1,6-NAPHTHYRIDINE-7- CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO INC (US) 2006-03-22 — — EP disclosed
EP-1622615-A2 NAPHTHYRIDINE INTEGRASE INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2006-02-08 — — EP disclosed
WO-2003086319-A2 PHARMACEUTICAL COMPOSITIONS CONTAINING AN HIV INTEGRASE INHIBITOR AND A NONIONIC SURFACTANT MERCK & CO., INC. (US) 2003-10-23 — — WO disclosed
WO-2003077850-A2 N-(SUBSTITUTED BENZYL)-8-HYDROXY-1,6-NAPHTHYRIDINE-7- CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2003-09-25 — — WO disclosed
WO-2003077857-A2 N-(SUBSTITUTED BENZYL)-8-HYDROXY-1,6-NAPHTHYRIDINE-7- CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2003-09-25 — — WO disclosed
EP-1326865-A2 AZA- AND POLYAZA-NAPHTHALENYL CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS Merck & Co., Inc. (US) 2003-07-16 — — EP disclosed
US-20030119823-A1 Sodium salt of an HIV integrase inhibitor MERCK & CO., INC. 2003-06-26 — — US disclosed
US-20030055071-A1 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors MERCK SHARP & DOHME CORP. 2003-03-20 — — US disclosed
WO-2003016309-A1 PROCESS FOR PREPARING 5-SULFONAMIDO-8-HYDROXY-1, 6-NAPHTHYRIDINE-7-CARBOXAMIDES MERCK & CO., INC. (US) 2003-02-27 — — WO disclosed
WO-2003016315-A1 SODIUM SALT OF AN HIV INTEGRASE INHIBITOR MERCK & CO., INC. (US) 2003-02-27 — — WO disclosed
WO-2002030930-A2 AZA- AND POLYAZA-NAPHTHALENYL CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2002-04-18 — — WO disclosed
WO-2002030931-A2 AZA- AND POLYAZA-NAPHTHALENYL CARBOXAMIDES USEFUL AS HIV INTEGRASE INHIBITORS MERCK & CO., INC. (US) 2002-04-18 — — 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-20110003794-A1 Naphthyridine Integrase Inhibitors PCNA, SAMHD1, NTPCR CALCA 4461/4885COMT 1043/4885GBA1 3092/4885
US-20070142365-A1 Naphthyridine integrase inhibitors PCNA, SAMHD1, NTPCR CALCA 4461/4885COMT 1043/4885GBA1 3092/4885
US-20060211687-A1 Potassium salt of an hiv integrase inhibitor IMPA1, ATP1A2, KCNJ11 CALCA 2755/4885COMT 1571/4885GBA1 1970/4885
US-20030055071-A1 Aza- and polyaza-naphthalenyl carboxamides useful as HIV integrase inhibitors POLI, DUT, NAAA CALCA 3366/4885COMT 1855/4885GBA1 847/4885
US-20030119823-A1 Sodium salt of an HIV integrase inhibitor IMPA1, IMPDH1, SLC28A1 CALCA 3125/4885COMT 1073/4885GBA1 1911/4885

“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.