SCHEMBL4167481

SCHEMBL4167481

N#Cc1cc(O)c(O)c([N+](=O)[O-])c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 3/20 0.59
MEN1 O00255 2/20 0.56
ALDH1A1 P00352 2/20 0.56
MAPT P10636 2/20 0.56
HPGD P15428 2/20 0.56
RECQL P46063 2/20 0.56
KMT2A Q03164 2/20 0.56
KDM4E B2RXH2 1/20 0.56
TTR P02766 1/20 0.56
CYP1A2 P05177 1/20 0.56
CYP2C9 P11712 1/20 0.56
ALOX15 P16050 1/20 0.56
ALOX12 P18054 1/20 0.56
MAPK1 P28482 1/20 0.56
PMP22 Q01453 1/20 0.56
HIF1A Q16665 1/20 0.56
HSD17B10 Q99714 1/20 0.56
GPR35 Q9HC97 1/20 0.56
TDP1 Q9NUW8 1/20 0.56
MAOA P21397 2/20 0.53

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
SCHEMBL9899661 0.86 VCAM1 (0.56) VCAM1MEN1ALDH1A1MAPTHPGD
SCHEMBL28490634 0.84 VCAM1 (0.58) VCAM1MEN1ALDH1A1MAPTHPGD
SCHEMBL7046518 0.83 TTR (0.58) MEN1ALDH1A1MAPTHPGDRECQL
SCHEMBL1736238 0.82 GPR35 (0.59) VCAM1MEN1ALDH1A1MAPTHPGD
Nitroxinil SCHEMBL31425481 0.82 TTR (0.60) VCAM1MEN1ALDH1A1MAPTHPGD
Nitroxinil SCHEMBL166956 0.82 TTR (0.60) VCAM1MEN1ALDH1A1MAPTHPGD
SCHEMBL1735159 0.82 MEN1 (0.60) VCAM1MEN1ALDH1A1MAPTHPGD
SCHEMBL7575461 0.82 VCAM1 (0.77) VCAM1MEN1ALDH1A1MAPTHPGD
SCHEMBL11727517 0.80 VCAM1 (0.53) VCAM1MEN1ALDH1A1MAPTHPGD
SCHEMBL2085253 0.79 VCAM1 (0.66) VCAM1MEN1MAPTHPGDKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0444899-B1 Catechol derivatives, their physiologically acceptable salts, esters and their use in the treatment of tissue damage induced by lipid peroxidation ORION YHTYMAE OY (FI) 1997-02-05 EP claimed
EP-0323162-B1 NEW USE OF CATECHOL-O-METHYL TRANSFERASE (COMT) INHIBITORS AND THEIR PHYSIOLOGICALLY ACCEPTABLE SALTS AND ESTERS ORION YHTYMAE OY (FI) 1993-09-15 EP claimed
EP-0444899-A2 Catechol derivatives, their physiologically acceptable salts, esters and their use in the treatment of tissue damage induced by lipid peroxidation ORION-YHTYMÀ„ OY (FI) 1991-09-04 EP claimed
US-5001152-A Use of catechol-O-methyl transferase (COMT) inhibitors and their physiologically acceptable salts for ulcer treatment ORION CORPORATION LTD. (FI) 1991-03-19 US claimed
EP-0323162-A2 New use of catechol-o-methyl transferase (comt) inhibitors and their physiologically acceptable salts and esters ORION-YHTYMÀ„ OY (FI) 1989-07-05 EP claimed
US-20090076274-A1 BENZOXAZINONE DERIVATIVES, PREPARATION THEREOF AND USES IN THE TREATMENT OF CNS AND OTHER DISORDERS GLAXO GROUP LIMITED 2009-03-19 US disclosed
US-20060264429-A1 Benzoxazinone derivatives, preparation thereof and uses in the treatment of cns and other disorders GLAXO GROUP LIMITED (GB) 2006-11-23 US disclosed
EP-1562917-A1 BENZOXAZINONE DERIVATIVES, PREPARATION THEREOF AND USES IN THE TREATMENT OF CNS AND OTHER DISORDERS GLAXO GROUP LIMITED (GB) 2005-08-17 EP disclosed
WO-2004046124-A1 BENZOXAZINONE DERIVATIVES, PREPARATION THEREOF AND USES IN THE TREATMENT OF CNS AND OTHER DISORDERS GLAXO GROUP LIMITED (GB) 2004-06-03 WO disclosed
CN-1136192-C Aryl and heteroaryl sulfonamide derivatives, their preparation and their use as endothelin antagonists - 2004-01-28 CN disclosed
EP-0799206-B1 ARYL- AND HETARYL-SULFONAMIDE DERIVATIVES, THEIR PREPARATION AND THEIR USE AS ENDOTHELIN ANTAGONISTS HOFFMANN LA ROCHE (CH) 2002-09-11 EP disclosed
US-6133442-A FOR THE TREATMENT OF DISORDERS WHICH ARE ASSOCIATED WITH ENDOTHELIN ACTIVITIES, ESPECIALLY CIRCULATORY DISORDERS SUCH AS HYPERTENSION, ISCHAEMIA, VASOSPASMS AND ANGINA PECTORIS HOFFMANN-LA ROCHE INC. (US) 2000-10-17 US disclosed
US-5283352-A Transferase inhibitor ORION-YHTYMA OY (FI) 1994-02-01 US disclosed
US-5236952-A Inhibit the enzyme catechol-O-methyltransferase; for treatment of Parkinson's disease administered with L-dopa HOFFMANN-LA ROCHE INC. (US) 1993-08-17 US disclosed
EP-0237929-B1 3,5-DISUBSTITUTED PYROCATECHOL DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 1993-06-02 EP disclosed
US-5112861-A Inhibitors of catechol-methyl-transferase enzyme, levodopa ORION-YHTYMA OY (FI) 1992-05-12 US disclosed
EP-0444899-A2 Catechol derivatives, their physiologically acceptable salts, esters and their use in the treatment of tissue damage induced by lipid peroxidation ORION-YHTYMÀ„ OY (FI) 1991-09-04 EP disclosed
US-4963590-A ENZYME INHIBITOR FOR TREATING PARKINSON'S DISEASE ALONG WITH DOPA;POTENTIATION ORION-YHTYMA OY (FI) 1990-10-16 US disclosed
CN-87108011-A New compounds with pharmacological activity, preparation method and related components thereof ORION YHTYMAE OY (FI) 1988-06-08 CN disclosed
EP-0237929-A1 3,5-Disubstituted pyrocatechol derivatives F. HOFFMANN-LA ROCHE AG (CH) 1987-09-23 EP 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-20060264429-A1 Benzoxazinone derivatives, preparation thereof and uses in the treatment of cns and other disorders XDH, CYP4X1, PDHX VCAM1 4141/4885MEN1 2472/4885ALDH1A1 313/4885
US-20090076274-A1 BENZOXAZINONE DERIVATIVES, PREPARATION THEREOF AND USES IN THE TREATMENT OF CNS AND OTHER DISORDERS XDH, CYP4X1, PDHX VCAM1 4623/4885MEN1 1910/4885ALDH1A1 736/4885

“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.