SCHEMBL265351

SCHEMBL265351

O=[N+]([O-])c1cc([N+](=O)[O-])c(Nn2c3ccccc3c3ccccc32)c([N+](=O)[O-])c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 5/20 0.51
TSHR P16473 1/20 0.51
MEN1 O00255 9/20 0.47
KMT2A Q03164 9/20 0.47
MAPT P10636 7/20 0.47
ALDH1A1 P00352 6/20 0.47
LMNA P02545 4/20 0.47
RAB9A P51151 2/20 0.47
MITF O75030 2/20 0.47
KDM4E B2RXH2 2/20 0.47
HSP90AA1 P07900 1/20 0.47
NPC1 O15118 1/20 0.47
CTDSP1 Q9GZU7 1/20 0.42
POLB P06746 1/20 0.42
ATM Q13315 1/20 0.42
HTT P42858 3/20 0.40
MAPK1 P28482 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2D6 P10635 1/20 0.40

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
SCHEMBL31238056 1.00 TDP1 (0.51) TDP1TSHRMEN1KMT2AMAPT
SCHEMBL265689 0.90 MAPT (0.45) TDP1TSHRMEN1KMT2AMAPT
SCHEMBL264917 0.86 TDP1 (0.50) TDP1MEN1KMT2AMAPTALDH1A1
SCHEMBL265717 0.81 MEN1 (0.44) TDP1TSHRMEN1KMT2AMAPT
SCHEMBL266414 0.79 MAPT (0.43) TDP1MEN1KMT2AMAPTALDH1A1
SCHEMBL266697 0.76 TDP1 (0.56) TDP1TSHRMEN1KMT2AMAPT
SCHEMBL266219 0.76 MAPT (0.38) TDP1MEN1KMT2AMAPTALDH1A1
SCHEMBL265773 0.73 LMNA (0.46) TDP1MEN1KMT2AMAPTALDH1A1
SCHEMBL266574 0.73 MEN1 (0.70) TDP1TSHRMEN1KMT2AMAPT
SCHEMBL7515416 0.71 ALDH1A1 (0.57) TDP1TSHRMEN1KMT2AMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1655070-B1 OXIDATION CATALYST ASAHI KASEI CHEMICALS CORP (JP) 2015-07-15 EP claimed
US-8133834-B2 Oxidation catalyst ASAHI KASEI CHEMICALS CORPORATION (JP) 2012-03-13 US claimed
US-20060229471-A1 Oxidation catalyst ASAHI KASEI CHEMICALS CORPORATION (JP) 2006-10-12 US claimed
EP-1655070-A1 OXIDATION CATALYST Asahi Kasei Chemicals Corporation (JP) 2006-05-10 EP claimed
EP-1655070-B1 OXIDATION CATALYST ASAHI KASEI CHEMICALS CORP (JP) 2015-07-15 EP disclosed
US-8785419-B2 Cavity induced allosteric modification of intermolecular interactions and methods of identifying compounds that effect the same THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2014-07-22 US disclosed
US-8133834-B2 Oxidation catalyst ASAHI KASEI CHEMICALS CORPORATION (JP) 2012-03-13 US disclosed
US-8133834-B2 Oxidation catalyst ASAHI KASEI CHEMICALS CORPORATION (JP) 2012-03-13 US disclosed
US-8019557-B2 Cavity induced allosteric modification of intermolecular interactions and methods of identifying compounds that effect the same THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2011-09-13 US disclosed
US-20100151507-A1 Cavity Induced Allosteric Modification Of Intermolecular Interactions And Methods Of Identifying Compounds That Effect The Same NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2010-06-17 US disclosed
US-20100069670-A1 Oxidation catalyst ASAHI KASEI CHEMICALS CORPORATION (JP) 2010-03-18 US disclosed
US-20100069670-A1 Oxidation catalyst ASAHI KASEI CHEMICALS CORPORATION (JP) 2010-03-18 US disclosed
US-7653495-B1 Comprises series of steps including identifying cavity proximal to functional critical site, determining physical parameters of cavity, identifying functional groups which can be accommodated by cavity, testing compounds comprising such functional groups in an in vitro assay to determine which are active THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA (US) 2010-01-26 US disclosed
US-20060229471-A1 Oxidation catalyst ASAHI KASEI CHEMICALS CORPORATION (JP) 2006-10-12 US disclosed
EP-1655070-A1 OXIDATION CATALYST Asahi Kasei Chemicals Corporation (JP) 2006-05-10 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-20100069670-A1 Oxidation catalyst PPOX, SOD1, HAO2 TDP1 2260/4885TSHR 4696/4885MEN1 4765/4885
US-20060229471-A1 Oxidation catalyst PPOX, SOD1, HAO2 TDP1 2260/4885TSHR 4696/4885MEN1 4765/4885

“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.