SCHEMBL168484

SCHEMBL168484

C[Si](C)(C)CCOCn1nc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.37

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.37
ALDH1A1 P00352 3/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
HTT P42858 2/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2C19 P33261 1/20 0.35
POLB P06746 3/20 0.33
DGAT1 O75907 2/20 0.32
MAPT P10636 1/20 0.31
LMNA P02545 2/20 0.31
RXFP1 Q9HBX9 1/20 0.31

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
SCHEMBL31074506 0.86 GAA (0.46) GAAALDH1A1MEN1KMT2AHTT
SCHEMBL28394145 0.85 DGAT1 (0.35) KMT2ADGAT1LMNA
SCHEMBL20150222 0.85 GAA (0.36) GAAALDH1A1MEN1KMT2AHTT
SCHEMBL23910452 0.84 POLB (0.39) ALDH1A1POLBDGAT1MAPTLMNA
SCHEMBL174551 0.84 GAA (0.35) GAAALDH1A1MEN1KMT2AHTT
SCHEMBL25746423 0.84 GAA (0.35) GAAALDH1A1MEN1KMT2AHTT
SCHEMBL28562263 0.84 NPC1 (0.33) GAAALDH1A1MEN1KMT2ADGAT1
SCHEMBL174907 0.84 DGAT1 (0.33) DGAT1
SCHEMBL23910411 0.83 DGAT1 (0.32) DGAT1
SCHEMBL25746426 0.83 GAA (0.37) GAAALDH1A1MEN1KMT2AHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2663553-B1 QUINOLINE AND ISOQUINOLINE DERIVATIVES FOR USE AS JAK MODULATORS AMBIT BIOSCIENCES CORP (US) 2015-08-26 EP disclosed
US-8633207-B2 Quinazoline compounds and methods of use thereof AMBIT BIOSCIENCES CORPORATION (US) 2014-01-21 US disclosed
EP-2663553-A2 QUINOLINE AND ISOQUINOLINE COMPOUNDS AND METHODS OF USE THEREOF Ambit Biosciences Corporation (US) 2013-11-20 EP disclosed
US-20130303533-A1 AZOLOPYRIDINE AND AZOLOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORPORATION (US) 2013-11-14 US disclosed
US-20130296363-A1 QUINOLINE AND ISOQUINOLINE DERIVATIVES FOR USE AS JAK MODULATORS AMBIT BIOSCIENCES CORPORATION (US) 2013-11-07 US disclosed
EP-2611809-A1 AZOLOPYRIDINE AND AZOLOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF Ambit Biosciences Corporation (US) 2013-07-10 EP disclosed
EP-2611789-A1 QUINAZOLINE COMPOUNDS AND METHODS OF USE THEREOF Ambit Biosciences Corporation (US) 2013-07-10 EP disclosed
WO-2012030948-A1 QUINAZOLINE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORPORATION (US) 2012-03-08 WO disclosed
WO-2012030944-A2 QUINOLINE AND ISOQUINOLINE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORPORATION (US) 2012-03-08 WO disclosed
WO-2012030924-A1 AZOLOPYRIDINE AND AZOLOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORPORATION (US) 2012-03-08 WO disclosed
US-20120053174-A1 QUINAZOLINE COMPOUNDS AND METHODS OF USE THEREOF AMBIT BIOSCIENCES CORPORATION 2012-03-01 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 (3 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-20120053174-A1 QUINAZOLINE COMPOUNDS AND METHODS OF USE THEREOF JAK3, JAK2, TYK2 GAA 1083/4885ALDH1A1 4588/4885MEN1 2211/4885
US-20130303533-A1 AZOLOPYRIDINE AND AZOLOPYRIMIDINE COMPOUNDS AND METHODS OF USE THEREOF JAK3, JAK2, JAK1 GAA 2959/4885ALDH1A1 3689/4885MEN1 2341/4885
US-20130296363-A1 QUINOLINE AND ISOQUINOLINE DERIVATIVES FOR USE AS JAK MODULATORS JAK3, JAK2, JAK1 GAA 2461/4885ALDH1A1 4518/4885MEN1 3176/4885

“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.