SCHEMBL3663221

SCHEMBL3663221

[2H]C([2H])([2H])Oc1cc([N+](=O)[O-])c(C(=O)OC)cc1OC

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.54
HTT P42858 1/20 0.54
L3MBTL1 Q9Y468 1/20 0.52
NPC1 O15118 1/20 0.52
CYP3A4 P08684 1/20 0.52
LMNA P02545 4/20 0.51
MAPT P10636 1/20 0.50
ALDH1A1 P00352 2/20 0.49
PKM P14618 2/20 0.49
MEN1 O00255 1/20 0.49
KMT2A Q03164 1/20 0.49
HPGD P15428 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
KDM4E B2RXH2 1/20 0.47
GAA P10253 1/20 0.46

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
SCHEMBL8094915 0.98 POLB (0.52) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL1953578 0.92 POLB (0.61) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL31151974 0.89 POLB (0.43) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL31152002 0.87 POLB (0.44) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL19426395 0.87 POLB (0.56) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL2899450 0.84 POLB (0.52) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL2610744 0.84 POLB (0.56) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL1783172 0.83 MEN1 (0.52) LMNAMAPTALDH1A1MEN1KMT2A
SCHEMBL8094959 0.83 LMNA (0.48) POLBHTTL3MBTL1NPC1CYP3A4
SCHEMBL6383566 0.83 HTT (0.59) POLBHTTL3MBTL1NPC1CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9133137-B2 Derivatives of gefitinib CONCERT PHARMACEUTICALS, INC. (US) 2015-09-15 US disclosed
EP-2242493-B1 DERIVATIVES OF GEFITINIB CONCERT PHARMACEUTICALS INC (US) 2013-06-05 EP disclosed
US-20110059046-A1 DERIVATIVES OF GEFITINIB CONCERT PHARMACEUTICALS INC. (US) 2011-03-10 US disclosed
US-7855204-B2 Derivatives of gefitinib CONCERT PHARMACEUTICALS INC. (US) 2010-12-21 US disclosed
US-7855204-B2 Derivatives of gefitinib CONCERT PHARMACEUTICALS INC. (US) 2010-12-21 US disclosed
EP-2242493-A1 DERIVATIVES OF GEFITINIB Concert Pharmaceuticals Inc. (US) 2010-10-27 EP disclosed
WO-2009094216-A1 DERIVATIVES OF GEFITINIB CONCERT PHARMACEUTICALS INC. (US) 2009-07-30 WO disclosed
US-20090185999-A1 DERIVATIVES OF GEFITINIB CONCERT PHARMACEUTICALS INC. (US) 2009-07-23 US disclosed
US-20090185999-A1 DERIVATIVES OF GEFITINIB CONCERT PHARMACEUTICALS INC. (US) 2009-07-23 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-20090185999-A1 DERIVATIVES OF GEFITINIB ABL1, EGFR, ERBB2 POLB 3426/4885HTT 1730/4885L3MBTL1 4164/4885
US-20110059046-A1 DERIVATIVES OF GEFITINIB ABL1, EGFR, ERBB2 POLB 3426/4885HTT 1730/4885L3MBTL1 4164/4885

“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.