SCHEMBL3037529

SCHEMBL3037529

N#CCc1c([N+](=O)[O-])ccc2c1OC(CO)CO2

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 1/20 0.36
TXNRD3 Q86VQ6 1/20 0.36
TXNRD2 Q9NNW7 1/20 0.36
ALDH1A1 P00352 3/20 0.35
HPGD P15428 1/20 0.35
NPC1 O15118 2/20 0.34
RAB9A P51151 2/20 0.34
MAPT P10636 5/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
PKM P14618 3/20 0.32
LMNA P02545 2/20 0.31
TDP1 Q9NUW8 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31
CHRNB4 P30926 2/20 0.30
CHRNA3 P32297 2/20 0.30

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
SCHEMBL3039471 1.00 TXNRD1 (0.36) TXNRD1TXNRD3TXNRD2ALDH1A1HPGD
SCHEMBL13481942 0.89 TXNRD1 (0.37) TXNRD1TXNRD3TXNRD2ALDH1A1HPGD
SCHEMBL8116646 0.87 TXNRD1 (0.40) TXNRD1TXNRD3TXNRD2ALDH1A1NPC1
SCHEMBL10305220 0.84 TXNRD1 (0.39) TXNRD1TXNRD3TXNRD2ALDH1A1NPC1
SCHEMBL8125480 0.84 TXNRD1 (0.39) TXNRD1TXNRD3TXNRD2ALDH1A1NPC1
SCHEMBL3027768 0.83 MAPT (0.39) TXNRD1TXNRD3TXNRD2ALDH1A1HPGD
SCHEMBL4361272 0.81 TXNRD1 (0.36) TXNRD1TXNRD3TXNRD2ALDH1A1NPC1
SCHEMBL13222372 0.81 MAPT (0.44) TXNRD1TXNRD3TXNRD2ALDH1A1NPC1
SCHEMBL3021540 0.80 DRD2 (0.47) ALDH1A1NPC1RAB9AMAPTSMN1; SMN2
SCHEMBL3032880 0.80 DRD2 (0.47) ALDH1A1NPC1RAB9AMAPTSMN1; 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 14 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8466296-B2 Compounds and processes for preparing substituted aminomethyl-2,3,8,9-tetrahydro-7H-1,4-dioxino[2,3-e]indol-8-ones LIGAND PHARMACEUTICALS (US) 2013-06-18 US disclosed
EP-2046771-B1 SYNTHESIS OF A COMPOUND WHICH IS SUITABLE AS INTERMEDIATE IN THE SYNTHESIS OF OXINDOLEDIOXANE DERIVATIVES WYETH LLC (US) 2012-07-11 EP disclosed
EP-2046771-B1 SYNTHESIS OF A COMPOUND WHICH IS SUITABLE AS INTERMEDIATE IN THE SYNTHESIS OF OXINDOLEDIOXANE DERIVATIVES WYETH LLC (US) 2012-07-11 EP disclosed
US-20100217012-A1 COMPOUNDS AND PROCESSES FOR PREPARING SUBSTITUTED AMINOMETHYL-2,3,8,9-TETRAHYDRO-7H-1,4-DIOXINO[2,3-e]INDOL-8-ONES NEUROGEN CORPORATION (US) 2010-08-26 US disclosed
US-7662979-B2 cyanation; dopamine autoreceptor agonists and partial agonists at postsynaptic dopamine D2 receptor; for treating dopaminergic disorders such as schizophrenia, schizoaffective disorder, Parkinson's disease, Tourette's syndrome, hyperprolactinemia, and drug addiction WYETH (US) 2010-02-16 US disclosed
US-7662979-B2 cyanation; dopamine autoreceptor agonists and partial agonists at postsynaptic dopamine D2 receptor; for treating dopaminergic disorders such as schizophrenia, schizoaffective disorder, Parkinson's disease, Tourette's syndrome, hyperprolactinemia, and drug addiction WYETH (US) 2010-02-16 US disclosed
US-7662979-B2 cyanation; dopamine autoreceptor agonists and partial agonists at postsynaptic dopamine D2 receptor; for treating dopaminergic disorders such as schizophrenia, schizoaffective disorder, Parkinson's disease, Tourette's syndrome, hyperprolactinemia, and drug addiction WYETH (US) 2010-02-16 US disclosed
CN-101448814-A Synthesis of a compound which is a suitable intermediate in the synthesis of oxindoledioxane derivatives WYETH CORP (US) 2009-06-03 CN disclosed
EP-2046771-A2 SYNTHESIS OF A COMPOUND WHICH IS SUITABLE INTERMEDIATE IN THE SYNTHESIS OF OXINDOLEDIOXANE DERIVATIVES Wyeth (US) 2009-04-15 EP disclosed
US-20070293686-A1 Oxindoledioxans, synthesis thereof, and intermediates thereto WYETH (US) 2007-12-20 US disclosed
US-20070293686-A1 Oxindoledioxans, synthesis thereof, and intermediates thereto WYETH (US) 2007-12-20 US disclosed
US-20070293686-A1 Oxindoledioxans, synthesis thereof, and intermediates thereto WYETH (US) 2007-12-20 US disclosed
WO-2007139998-A2 SYNTHESIS OF A COMPOUND WHICH IS A SUITABLE INTERMEDIATE IN THE SYNTHESIS OF OXINDOLEDIOXANE DERIVATIVES WYETH (US) 2007-12-06 WO disclosed
WO-2007139998-A2 SYNTHESIS OF A COMPOUND WHICH IS A SUITABLE INTERMEDIATE IN THE SYNTHESIS OF OXINDOLEDIOXANE DERIVATIVES WYETH (US) 2007-12-06 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-20070293686-A1 Oxindoledioxans, synthesis thereof, and intermediates thereto HTR5A, OPRL1, SLC6A3 TXNRD1 97/4885TXNRD3 68/4885TXNRD2 87/4885
US-20100217012-A1 COMPOUNDS AND PROCESSES FOR PREPARING SUBSTITUTED AMINOMETHYL-2,3,8,9-TETRAHYDRO-7H-1,4-DIOXINO[2,3-e]INDOL-8-ONES MTNR1A, HTR3C, MTNR1B TXNRD1 1143/4885TXNRD3 468/4885TXNRD2 519/4885

“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.