SCHEMBL2777052

SCHEMBL2777052

Cc1ccc2c(c1)nc(NCCCN1CCOCC1)n[n+]2[O-]

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.52
LMNA P02545 4/20 0.48
POLB P06746 3/20 0.47
MAPT P10636 5/20 0.46
KDM4E B2RXH2 5/20 0.46
KMT2A Q03164 4/20 0.46
HTT P42858 4/20 0.46
MEN1 O00255 1/20 0.46
RAB9A P51151 2/20 0.45
NPC1 O15118 2/20 0.45
GLA P06280 1/20 0.45
GAA P10253 1/20 0.45
RAD52 P43351 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
L3MBTL1 Q9Y468 2/20 0.44
MAPK1 P28482 2/20 0.44
TDP1 Q9NUW8 1/20 0.44
KDM1A O60341 1/20 0.43
EHMT2 Q96KQ7 1/20 0.43
RCOR1 Q9UKL0 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
SCHEMBL6677381 0.94 APP (0.48) ALDH1A1LMNAPOLBKDM4EKMT2A
SCHEMBL6674637 0.93 ALDH1A1 (0.53) ALDH1A1LMNAPOLBMAPTKDM4E
SCHEMBL6674272 0.88 ALDH1A1 (0.47) ALDH1A1LMNAPOLBMAPTKDM4E
SCHEMBL2776923 0.88 TRPC5 (0.46) ALDH1A1LMNAPOLBMAPTKDM4E
SCHEMBL6678907 0.82 ACHE (0.47) ALDH1A1POLBKDM4EKMT2AMEN1
SCHEMBL2246095 0.82 KDM4E (0.42) ALDH1A1LMNAPOLBMAPTKDM4E
SCHEMBL6674324 0.82 PIK3CA (0.48) ALDH1A1LMNAPOLBMAPTKDM4E
SCHEMBL2244447 0.82 HRH3 (0.42) ALDH1A1LMNAPOLBMAPTKDM4E
SCHEMBL2242700 0.82 KDM1A (0.41) ALDH1A1LMNAPOLBMAPTKDM4E
SCHEMBL6674061 0.81 MEN1 (0.43) ALDH1A1LMNAMAPTKDM4EKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7816521-B2 1,2,4-benzotriazine-1,4-dioxides AUCKLAND UNISERVICES LIMITED (NZ) 2010-10-19 US disclosed
US-7816521-B2 1,2,4-benzotriazine-1,4-dioxides AUCKLAND UNISERVICES LIMITED (NZ) 2010-10-19 US disclosed
US-20070197534-A1 Novel 1,2,4-benzotriazine-1,4-dioxides NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-08-23 US disclosed
US-20070197534-A1 Novel 1,2,4-benzotriazine-1,4-dioxides NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2007-08-23 US disclosed
EP-1468688-A2 Benzoazine mono-N-oxides and benzoazine 1,4 dioxides and compositions therefrom for the therapeutic use in cancer treatments Auckland Uniservices Limited (NZ) 2004-10-20 EP disclosed
US-20040192686-A1 Benzoazine mono-N-oxides and benzoazine 1,4 dioxides and compositions therefrom for the therapeutic use in cancer treatments AUCKLAND UNISERVICES LIMITED (NZ) 2004-09-30 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 (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-20040192686-A1 Benzoazine mono-N-oxides and benzoazine 1,4 dioxides and compositions therefrom for the therapeutic use in cancer treatments NPM1, DUOX1, NOX5 ALDH1A1 609/4885LMNA 4583/4885POLB 2984/4885
US-20070197534-A1 Novel 1,2,4-benzotriazine-1,4-dioxides HIF1AN, HIF1A, HYOU1 ALDH1A1 1013/4885LMNA 4039/4885POLB 2836/4885

“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.