SCHEMBL4561817

SCHEMBL4561817

Cc1nn([N+](=O)[O-])c(C)c1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PKM P14618 2/20 0.48
POLB P06746 1/20 0.43
HTT P42858 1/20 0.43
LMNA P02545 3/20 0.41
NPC1 O15118 3/20 0.40
RAB9A P51151 2/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
ALDH1A1 P00352 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
RECQL P46063 1/20 0.38
KMT2A Q03164 3/20 0.38
CYP3A4 P08684 1/20 0.38
MEN1 O00255 1/20 0.38

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
Hydrazine SCHEMBL28281912 0.79 PKM (0.49) PKMPOLBHTTLMNANPC1
SCHEMBL2386652 0.77 PKM (0.66) PKMPOLBHTTLMNANPC1
SCHEMBL18421518 0.75 PKM (0.53) PKMPOLBHTTLMNANPC1
SCHEMBL3279266 0.75 PKM (0.48) PKMPOLBHTTLMNANPC1
SCHEMBL18354808 0.73 NPC1 (0.56) PKMPOLBHTTLMNANPC1
SCHEMBL8657291 0.71 HTT (0.57) POLBHTTLMNANPC1RAB9A
SCHEMBL13791534 0.70 PKM (0.52) PKMPOLBHTTLMNANPC1
SCHEMBL19875281 0.69 PKM (0.47) PKMPOLBHTTLMNANPC1
SCHEMBL28322110 0.69 POLB (0.47) PKMPOLBHTTLMNANPC1
SCHEMBL2386649 0.69 PKM (0.61) PKMPOLBLMNANPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111235597-B Synthesis method of nitroazole energetic compound 南京理工大学 2020-10-30 CN disclosed
CN-111235597-A Synthesis method of nitroazole energetic compound 南京理工大学 2020-06-05 CN disclosed
US-20130059841-A1 THERAPEUTIC COMPOSITIONS AND METHODS THE TEXAS A&M UNIVERSITY SYSTEM (US) 2013-03-07 US disclosed
US-8318741-B2 Therapeutic compositions and methods THE TEXAS A & M UNIVERSITY SYSTEM (US) 2012-11-27 US disclosed
US-20120196868-A1 THERAPEUTIC COMPOSITIONS AND METHODS THE TEXAS A&M UNIVERSITY SYSTEM (US) 2012-08-02 US disclosed
US-20120115959-A1 Therapeutic Compositions And Methods THE TEXAS A&M UNIVERSITY SYSTEM 2012-05-10 US disclosed
US-20120071485-A1 Therapeutic Compositions And Methods THE TEXAS A&M UNIVERSITY SYSTEM 2012-03-22 US disclosed
US-8088773-B2 Therapeutic compositions and methods THE TEXAS A&M UNIVERSITY SYSTEM (US) 2012-01-03 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 (4 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-20120115959-A1 Therapeutic Compositions And Methods PDE6C, PDE6H, PDE6D PKM 1733/4885POLB 3074/4885HTT 581/4885
US-20120071485-A1 Therapeutic Compositions And Methods PDE6H, PDE6C, PDE6D PKM 1971/4885POLB 3479/4885HTT 145/4885
US-20120196868-A1 THERAPEUTIC COMPOSITIONS AND METHODS PDE6H, PDE6C, PDE6D PKM 1971/4885POLB 3479/4885HTT 145/4885
US-20130059841-A1 THERAPEUTIC COMPOSITIONS AND METHODS PDE6H, PDE6C, PDE6D PKM 1971/4885POLB 3479/4885HTT 145/4885

“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.