SCHEMBL5459657

SCHEMBL5459657

Nc1nc2ccc(OCCNC(=O)C(F)(F)F)cc2[n+]([O-])n1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
EGFR P00533 1/20 0.38
ERBB2 P04626 1/20 0.38
NCF1 P14598 1/20 0.38
CA12 O43570 3/20 0.36
CA9 Q16790 3/20 0.36
HCRTR1 O43613 1/20 0.35
MTNR1A P48039 3/20 0.35
MTNR1B P49286 3/20 0.35
SCN9A Q15858 1/20 0.34
SCN10A Q9Y5Y9 1/20 0.34
PDK2 Q15119 1/20 0.34
ACSS2 Q9NR19 1/20 0.34
LMNA P02545 2/20 0.33
MAPK1 P28482 1/20 0.33
HIF1A Q16665 1/20 0.33
KDM4E B2RXH2 1/20 0.33
ALDH1A1 P00352 1/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 1/20 0.33

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
SCHEMBL5448065 0.88 EGFR (0.39) EGFRERBB2NCF1CA12CA9
SCHEMBL5450956 0.87 EGFR (0.40) EGFRERBB2NCF1CA12CA9
SCHEMBL5452900 0.85 EGFR (0.37) EGFRERBB2CA12CA9HCRTR1
SCHEMBL6673282 0.78 APP (0.38) NCF1LMNAALDH1A1
SCHEMBL5452866 0.76 ALDH1A1 (0.41) NCF1ALDH1A1
SCHEMBL14428388 0.74 BRD4 (0.40) EGFRERBB2MTNR1AMTNR1BSCN9A
SCHEMBL25244133 0.74 NPC1 (0.47) SCN9ASCN10ALMNAMAPK1
SCHEMBL10610430 0.74 ALDH1A1 (0.47) CA12CA9LMNAHIF1AKDM4E
SCHEMBL5461523 0.73 KDM4E (0.39) CA12CA9HCRTR1MTNR1AMTNR1B
SCHEMBL5112463 0.72 NOS3 (0.39) NCF1LMNAKDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070191372-A1 Dna-targeted benzotriazine 1,4-dioxides and their use in cancer therapy AUCKLAND UNISERVICES LIMITED (NZ) 2007-08-16 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
WO-2004026846-A1 DNA-TARGETED BENZOTRIAZINE 1,4-DIOXIDES AND THEIR USE IN CANCER THERAPY AUCKLAND UNISERVICES LIMITED (NZ) 2004-04-01 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-20070191372-A1 Dna-targeted benzotriazine 1,4-dioxides and their use in cancer therapy HIF1AN, HIF1A, HYOU1 EGFR 1523/4885ERBB2 161/4885NCF1 2108/4885
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 EGFR 972/4885ERBB2 305/4885NCF1 100/4885

“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.