SCHEMBL2977657

SCHEMBL2977657

CC(C)(C)C(=O)OCc1ccc([N+](=O)[O-])c(OS(=O)(=O)C(F)(F)F)c1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.38
▸ HTT P42858 4/20 0.38
▸ LMNA P02545 3/20 0.36
▸ NPC1 O15118 2/20 0.36
▸ RAB9A P51151 2/20 0.36
▸ SMN1; SMN2 Q16637 1/20 0.36
▸ MAPT P10636 4/20 0.36
▸ NPSR1 Q6W5P4 2/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ MITF O75030 1/20 0.36
▸ MAPK1 P28482 1/20 0.36
▸ CCR6 P51684 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ ALDH3A1 P30838 1/20 0.36
▸ THRB P10828 2/20 0.35
▸ GPR55 Q9Y2T6 1/20 0.35
▸ PTPN1 P18031 1/20 0.34
▸ CA1 P00915 1/20 0.34
▸ CA2 P00918 1/20 0.34
▸ ABCC9 O60706 1/20 0.34

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
SCHEMBL13592939 0.84 ALDH3A1 (0.36) ALDH1A1HTTLMNANPC1RAB9A
SCHEMBL5074956 0.80 MAPT (0.40) ALDH1A1HTTLMNANPC1RAB9A
SCHEMBL23574383 0.78 ALDH1A1 (0.63) ALDH1A1LMNAMAPTNPSR1MEN1
SCHEMBL23574382 0.78 ALDH1A1 (0.63) ALDH1A1LMNAMAPTNPSR1MEN1
SCHEMBL2987873 0.77 GPR35 (0.44) ALDH1A1HTTLMNAMAPTNPSR1
SCHEMBL28956928 0.76 ALDH1A1 (0.47) ALDH1A1MEN1KMT2APTPN1TDP1
SCHEMBL28956927 0.76 ALDH1A1 (0.47) ALDH1A1MEN1KMT2APTPN1TDP1
SCHEMBL3021885 0.76 PTPN1 (0.41) ALDH1A1HTTLMNANPC1RAB9A
SCHEMBL13553414 0.76 NPSR1 (0.42) ALDH1A1HTTLMNASMN1; SMN2MAPT
SCHEMBL3354100 0.75 KMT2A (0.53) ALDH1A1LMNANPC1RAB9ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2032563-B1 BENZIMIDAZOL SUBSTITUTED THIOPHENE DERIVATIVES WITH ACTIVITY ON PLK GLAXOSMITHKLINE LLC (US) 2010-06-02 — — EP claimed
US-7786127-B2 Benzimidazole thiophene compounds Glaxo SmithKline LLC (US) 2010-08-31 — — US disclosed
US-7786127-B2 Benzimidazole thiophene compounds Glaxo SmithKline LLC (US) 2010-08-31 — — US disclosed
US-7786127-B2 Benzimidazole thiophene compounds Glaxo SmithKline LLC (US) 2010-08-31 — — US disclosed
EP-2032563-B1 BENZIMIDAZOL SUBSTITUTED THIOPHENE DERIVATIVES WITH ACTIVITY ON PLK GLAXOSMITHKLINE LLC (US) 2010-06-02 — — EP disclosed
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2010-03-25 — — US disclosed
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2010-03-25 — — US disclosed
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS SMITHKLINE BEECHAM CORPORATION 2010-03-25 — — US disclosed
EP-1924572-B1 REGIOSELECTIVE PROCESS FOR PREPARING BENZIMIDAZOLE THIOPHENES SMITHKLINE BEECHAM CORP (US) 2009-12-30 — — EP disclosed
EP-1937671-B1 BENZIMIDAZOLE THIOPHENE COMPOUNDS AS PLK INHIBITORS SMITHKLINE BEECHAM CORP (US) 2009-12-16 — — EP disclosed
US-20080214567-A1 Benzimidazole Thiophene Compounds GLAXOSMITHKLINE LLC 2008-09-04 — — US disclosed
EP-1937671-A2 BENZIMIDAZOLE THIOPHENE COMPOUNDS AS PLK INHIBITORS SmithKline Beecham Corporation (US) 2008-07-02 — — EP disclosed
EP-1924572-A1 REGIOSELECTIVE PROCESS FOR PREPARING BENZIMIDAZOLE THIOPHENES SmithKline Beecham Corporation (US) 2008-05-28 — — EP disclosed
US-20070270437-A1 Benzimidazole Thiophene Compounds CHEUNG MUI 2007-11-22 — — US disclosed
US-20070270437-A1 Benzimidazole Thiophene Compounds CHEUNG MUI 2007-11-22 — — US disclosed
US-20070270437-A1 Benzimidazole Thiophene Compounds CHEUNG MUI 2007-11-22 — — US disclosed
WO-2007030366-A1 REGIOSELECTIVE PROCESS FOR PREPARING BENZIMIDAZOLE THIOPHENES SMITHKLINE BEECHAM CORPORATION (US) 2007-03-15 — — WO disclosed
WO-2007030361-A2 BENZIMIDAZOLE THIOPHENE COMPOUNDS AS PLK INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2007-03-15 — — WO disclosed
WO-2007030366-A1 REGIOSELECTIVE PROCESS FOR PREPARING BENZIMIDAZOLE THIOPHENES SMITHKLINE BEECHAM CORPORATION (US) 2007-03-15 — — WO disclosed
WO-2007030361-A2 BENZIMIDAZOLE THIOPHENE COMPOUNDS AS PLK INHIBITORS SMITHKLINE BEECHAM CORPORATION (US) 2007-03-15 — — 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 (3 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-20080214567-A1 Benzimidazole Thiophene Compounds ABCB1, ABCG2, CYP3A5 ALDH1A1 931/4885HTT 601/4885LMNA 4701/4885
US-20070270437-A1 Benzimidazole Thiophene Compounds ABCB1, CYP3A5, ABCG2 ALDH1A1 1060/4885HTT 985/4885LMNA 4524/4885
US-20100075960-A1 BENZIMIDAZOLE THIOPHENE COMPOUNDS ABCB1, CYP3A5, CYP3A4 ALDH1A1 1467/4885HTT 745/4885LMNA 4556/4885

“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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