Sugi Predict

Sugi Predict / Compounds / SCHEMBL1244517

SCHEMBL1244517

SCHEMBL1244517

O=C(OCCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CA12 O43570 1/20 0.50
▸ CA1 P00915 1/20 0.50
▸ CA2 P00918 1/20 0.50
▸ CA4 P22748 1/20 0.50
▸ CA9 Q16790 1/20 0.50
▸ MEN1 O00255 4/20 0.49
▸ KMT2A Q03164 4/20 0.49
▸ L3MBTL1 Q9Y468 2/20 0.47
▸ ATM Q13315 1/20 0.47
▸ ADRB2 P07550 2/20 0.46
▸ ADRB1 P08588 2/20 0.46
▸ ADRB3 P13945 2/20 0.46
▸ PKM P14618 1/20 0.44
▸ BCHE P06276 2/20 0.44
▸ PTPN2 P17706 1/20 0.43
▸ PTPN1 P18031 1/20 0.43
▸ PTPN6 P29350 1/20 0.43
▸ PTPN11 Q06124 1/20 0.43
▸ MAPT P10636 6/20 0.43
▸ CRHBP P24387 1/20 0.43

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
SCHEMBL1242197 1.00 CA12 (0.50) CA12CA1CA2CA4CA9
SCHEMBL1244628 1.00 CA12 (0.50) CA12CA1CA2CA4CA9
SCHEMBL1244518 0.96 MEN1 (0.50) CA12CA1CA2CA4CA9
SCHEMBL1244516 0.96 MEN1 (0.50) CA12CA1CA2CA4CA9
SCHEMBL1242229 0.91 KMT2A (0.52) CA12CA1CA2CA4CA9
SCHEMBL1242231 0.91 KMT2A (0.52) CA12CA1CA2CA4CA9
SCHEMBL14031933 0.85 ADRB2 (0.54) CA1CA2MEN1KMT2AL3MBTL1
SCHEMBL637393 0.84 MAPT (0.46) KMT2AL3MBTL1PKMMAPTCRHBP
SCHEMBL3649474 0.83 CA12 (0.68) CA12CA1CA2CA4CA9
SCHEMBL3651259 0.83 CA12 (0.68) CA12CA1CA2CA4CA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2986288-B1 QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS FOR OPHTHALMIC USE NICOX SCIENCE IRELAND (IE) 2017-04-12 — — EP disclosed
US-9598349-B2 Quinone based nitric oxide donating compounds for ophthalmic use NICOX SCIENCE IRELAND (IE) 2017-03-21 — — US disclosed
US-20160145192-A1 QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS FOR OPHTHALMIC USE NICOX SA (FR) 2016-05-26 — — US disclosed
EP-2986288-A1 QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS FOR OPHTHALMIC USE Nicox Science Ireland (IE) 2016-02-24 — — EP disclosed
WO-2014170262-A1 QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS NICOX SCIENCE IRELAND (IE) 2014-10-23 — — WO disclosed
WO-2014170264-A1 QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS FOR OPHTHALMIC USE NICOX SCIENCE IRELAND (IE) 2014-10-23 — — WO disclosed
EP-2121665-B1 NITRODERIVATIVES AS ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2014-01-22 — — EP disclosed
EP-2121664-B1 DINITRATE DERIVATIVES AS ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK SHARP & DOHME (US) 2013-10-16 — — EP disclosed
US-8367711-B2 Angiotensin II receptor antagonists MERCK SHARP & DOHME CORP. (US) 2013-02-05 — — US disclosed
US-8293777-B2 Angiotensin II receptor antagonists MERCK SHARP & DOHME, CORP. (US) 2012-10-23 — — US disclosed
US-20080194660-A1 Angiotensin II receptor antagonists MERCK SHARP & DOHME CORP. 2008-08-14 — — US disclosed
WO-2008076247-A2 NITRODERIVATIVES AS ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-06-26 — — WO disclosed
WO-2008076246-A2 NITRODERIVATIVES AS ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-06-26 — — WO disclosed
WO-2008076245-A2 NITRODERIVATIVES AS ANGIOTENSIN II RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 2008-06-26 — — WO disclosed
EP-1711457-A4 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST COMPANY (CA) 2008-01-09 — — EP disclosed
EP-1711454-A4 COMBINATION THERAPY FOR TREATING CYCLOOXYGENASE-2 MEDIATED DISEASES OR CONDITIONS IN PATIENTS AT RISK OF THROMBOTIC CARDIOVASCULAR EVENTS MERCK FROSST COMPANY (CA) 2007-04-04 — — EP disclosed
EP-1711454-A1 COMBINATION THERAPY FOR TREATING CYCLOOXYGENASE-2 MEDIATED DISEASES OR CONDITIONS IN PATIENTS AT RISK OF THROMBOTIC CARDIOVASCULAR EVENTS Merck Frosst Company (CA) 2006-10-18 — — EP disclosed
EP-1711457-A1 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS Merck Frosst Company (CA) 2006-10-18 — — EP disclosed
WO-2005070874-A1 NITRIC OXIDE RELEASING PRODRUGS OF DIARYL-2-(5H)-FURANONES AS CYCLOOXYGENASE-2 INHIBITORS MERCK FROSST COMPANY (CA) 2005-08-04 — — WO disclosed
WO-2005070868-A1 COMBINATION THERAPY FOR TREATING CYCLOOXYGENASE-2 MEDIATED DISEASES OR CONDITIONS IN PATIENTS AT RISK OF THROMBOTIC CARDIOVASCULAR EVENTS MERCK FROSST COMPANY (CA) 2005-08-04 — — 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-20080194660-A1 Angiotensin II receptor antagonists AGTR1, AGTR2, REN CA12 885/4885CA1 675/4885CA2 86/4885
US-20160145192-A1 QUINONE BASED NITRIC OXIDE DONATING COMPOUNDS FOR OPHTHALMIC USE NQO1, NOS1, NOS2 CA12 4665/4885CA1 4726/4885CA2 1646/4885

“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.