SCHEMBL4395475

SCHEMBL4395475

COc1cc(C=CC(=O)Oc2ccc(NC(C)=O)cc2)ccc1OC(=O)CCCO[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CA12 O43570 3/20 0.56
CA1 P00915 3/20 0.56
CA2 P00918 3/20 0.56
CA4 P22748 3/20 0.56
CA9 Q16790 3/20 0.56
TOP2A P11388 4/20 0.49
KMT2A Q03164 3/20 0.46
VCP P55072 2/20 0.45
ALDH1A1 P00352 5/20 0.44
KDM4E B2RXH2 3/20 0.44
SMN1; SMN2 Q16637 2/20 0.44
FDPS P14324 1/20 0.44
GAA P10253 2/20 0.43
MAPT P10636 2/20 0.43
AKR1C3 P42330 1/20 0.43
JAK2 O60674 1/20 0.43
HTT P42858 1/20 0.43
CCR5 P51681 1/20 0.42

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
SCHEMBL1535310 1.00 CA12 (0.56) CA12CA1CA2CA4CA9
SCHEMBL4134044 0.86 TOP2A (0.55) TOP2AKMT2AALDH1A1KDM4ESMN1; SMN2
SCHEMBL7101273 0.86 TOP2A (0.55) TOP2AKMT2AALDH1A1KDM4ESMN1; SMN2
SCHEMBL8028311 0.86 TOP2A (0.51) TOP2AKMT2AALDH1A1KDM4ESMN1; SMN2
SCHEMBL5285372 0.82 MAPT (0.44) CA12CA1CA2CA4CA9
SCHEMBL4137665 0.80 ALDH1A1 (0.65) KMT2AVCPALDH1A1KDM4ESMN1; SMN2
SCHEMBL4137658 0.80 ALDH1A1 (0.65) KMT2AVCPALDH1A1KDM4ESMN1; SMN2
SCHEMBL14010503 0.80 CA12 (0.57) CA12CA1CA2CA4CA9
SCHEMBL1535326 0.80 MAPT (0.52) KMT2AALDH1A1SMN1; SMN2GAAMAPT
SCHEMBL10019901 0.77 MAPT (0.51) KMT2AALDH1A1SMN1; SMN2GAAMAPT

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-1339665-B1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX SA (FR) 2007-12-19 EP claimed
US-20040023933-A1 Nitroderivatives as drugs for diseases having an inflammatory basis NICOX S.A. (FR) 2004-02-05 US claimed
EP-1339665-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS Nicox S.A. (FR) 2003-09-03 EP claimed
WO-2002030866-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX S.A. (FR) 2002-04-18 WO claimed
US-7629368-B2 Nitroderivatives as drugs for diseases having an inflammatory basis NICOX S.A. (FR) 2009-12-08 US disclosed
US-7465803-B2 Nitroderivatives as drugs for diseases having an inflammatory basis NICOX S.A. (FR) 2008-12-16 US disclosed
US-20080194651-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX S.A. 2008-08-14 US disclosed
EP-1339665-B1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX SA (FR) 2007-12-19 EP disclosed
US-20040023933-A1 Nitroderivatives as drugs for diseases having an inflammatory basis NICOX S.A. (FR) 2004-02-05 US disclosed
EP-1339665-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS Nicox S.A. (FR) 2003-09-03 EP disclosed
WO-2002030866-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NICOX S.A. (FR) 2002-04-18 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-20080194651-A1 NITRODERIVATIVES AS DRUGS FOR DISEASES HAVING AN INFLAMMATORY BASIS NR3C1, NR2E1, CYP2E1 CA12 3168/4885CA1 2096/4885CA2 1920/4885
US-20040023933-A1 Nitroderivatives as drugs for diseases having an inflammatory basis TPMT, NOX1, CBR1 CA12 2851/4885CA1 2822/4885CA2 1279/4885

“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.