Sugi Predict

Sugi Predict / Compounds / SCHEMBL4673771

SCHEMBL4673771

SCHEMBL4673771

O=C(O)[C@H]1CCc2cc([N+](=O)[O-])ccc2O1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ GRIN2B Q13224 3/20 0.41
▸ AKR1B1 P15121 1/20 0.41
▸ CYP4F2 P78329 5/20 0.41
▸ CYP4A11 Q02928 5/20 0.41
▸ TDP1 Q9NUW8 1/20 0.40
▸ HSP90AA1 P07900 1/20 0.40
▸ GAPDH P04406 1/20 0.39
▸ HSPA1A P0DMV8 1/20 0.39
▸ HSPA8 P11142 1/20 0.39
▸ CD44 P16070 1/20 0.39
▸ MSN P26038 1/20 0.39
▸ PTPN7 P35236 1/20 0.39
▸ EZH2 Q15910 1/20 0.39
▸ PPARG P37231 2/20 0.39
▸ PPARA Q07869 1/20 0.39
▸ MEN1 O00255 2/20 0.39
▸ KMT2A Q03164 2/20 0.39
▸ MAPT P10636 1/20 0.39
▸ SIRT2 Q8IXJ6 1/20 0.39
▸ ADRA2A P08913 1/20 0.38

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
SCHEMBL4673780 1.00 GRIN2B (0.41) GRIN2BAKR1B1CYP4F2CYP4A11TDP1
SCHEMBL5846777 1.00 GRIN2B (0.41) GRIN2BAKR1B1CYP4F2CYP4A11TDP1
SCHEMBL4670515 1.00 GRIN2B (0.41) GRIN2BAKR1B1CYP4F2CYP4A11TDP1
SCHEMBL4672232 0.89 SIRT2 (0.44) GRIN2BAKR1B1CYP4F2CYP4A11MEN1
SCHEMBL13712678 0.86 AKR1B1 (0.43) AKR1B1TDP1HSP90AA1GAPDHHSPA1A
SCHEMBL5846863 0.84 CYP4F2 (0.48) GRIN2BAKR1B1CYP4F2CYP4A11MEN1
SCHEMBL5846859 0.84 CYP4F2 (0.48) GRIN2BAKR1B1CYP4F2CYP4A11MEN1
SCHEMBL5846856 0.84 CYP4F2 (0.48) GRIN2BAKR1B1CYP4F2CYP4A11MEN1
SCHEMBL10511215 0.81 CYP4F2 (0.66) CYP4F2CYP4A11TDP1KMT2AMAPT
SCHEMBL6490826 0.81 MEN1 (0.41) GRIN2BHSP90AA1MEN1KMT2AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1054881-B1 NOVEL SULFONAMIDE SUBSTITUTED CHROMAN DERIVATIVES USEFUL AS BETA-3 ADRENORECEPTOR AGONISTS BAYER CORP (US) 2008-07-30 — — EP disclosed
US-7034051-B2 Fused bicyclic carboxamide derivatives and methods of their use ADOLOR CORPORATION (US) 2006-04-25 — — US disclosed
US-20050215594-A1 2,6-Substituted chroman derivatives useful as beta-3 adrenoreceptor agonists BAYER PHARMACEUTICALS CORPORATION (US) 2005-09-29 — — US disclosed
US-6919371-B2 2,6-substituted chroman derivatives useful as beta-3 adrenoreceptor agonists BAYER PHARMACEUTICALS CORPORATION (US) 2005-07-19 — — US disclosed
US-6903218-B2 Sulfonamide substituted chroman derivatives BAYER PHARMACEUTICALS CORPORATION (US) 2005-06-07 — — US disclosed
WO-2005023799-A1 FUSED BICYCLIC CARBOXAMIDE DERIVATIVES AND METHODS OF THEIR USE ADOLOR CORPORATION (US) 2005-03-17 — — WO disclosed
US-20050054630-A1 Fused bicyclic carboxamide derivatives and methods of their use CUBIST PHARMACEUTICALS, INC. 2005-03-10 — — US disclosed
EP-1389202-B1 2,6-SUBSTITUTED CHROMAN DERIVATIVES USEFUL AS BETA-3 ADRENORECEPTOR AGONISTS BAYER PHARMACEUTICALS CORP (US) 2004-09-29 — — EP disclosed
US-20040072843-A1 Novel sulfonamide substituted chroman derivatives useful as beta 3 adrenoreceptor agonists LADOUCEUR GAETAN H (US) 2004-04-15 — — US disclosed
US-20040072828-A1 2,6-Substituted chroman derivatives useful as beta-3 adrenoreceptor agonists BAYER PHARMACEUTICALS CORPORATION 2004-04-15 — — US disclosed
US-6660752-B2 Adrenergic blocking agents BAYER PHARMACEUTICALS CORPORATION 2003-12-09 — — US disclosed
US-20030078260-A1 2,6-Substituted chroman derivatives useful as beta-3 adrenoreceptor agonists BAYER PHARMACEUTICALS CORPORATION 2003-04-24 — — US disclosed
US-20030073839-A1 Compounds useful for preparation of Beta-3 adrenoreceptor agonist BAYER PHARMACEUTICALS CORPORATION 2003-04-17 — — US disclosed
US-6051586-A HYPOGLYCEMIC AGENTS; ANTIDIABETIC AGENTS BAYER CORPORATION (US) 2000-04-18 — — 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 (6 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-20050215594-A1 2,6-Substituted chroman derivatives useful as beta-3 adrenoreceptor agonists ADRB3, ADRB2, ADRB1 GRIN2B 908/4885AKR1B1 591/4885CYP4F2 1430/4885
US-20040072843-A1 Novel sulfonamide substituted chroman derivatives useful as beta 3 adrenoreceptor agonists ADRB3, ADRB2, ADRB1 GRIN2B 1210/4885AKR1B1 1010/4885CYP4F2 3065/4885
US-20040072828-A1 2,6-Substituted chroman derivatives useful as beta-3 adrenoreceptor agonists ADRB3, ADRB2, ADRB1 GRIN2B 908/4885AKR1B1 591/4885CYP4F2 1430/4885
US-20030073839-A1 Compounds useful for preparation of Beta-3 adrenoreceptor agonist ADRB3, ADRB2, ADRB1 GRIN2B 747/4885AKR1B1 694/4885CYP4F2 2093/4885
US-20030078260-A1 2,6-Substituted chroman derivatives useful as beta-3 adrenoreceptor agonists ADRB3, ADRB2, ADRB1 GRIN2B 908/4885AKR1B1 591/4885CYP4F2 1430/4885
US-20050054630-A1 Fused bicyclic carboxamide derivatives and methods of their use PAICS, H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, CPS1 GRIN2B 147/4885AKR1B1 3573/4885CYP4F2 367/4885

“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.