SCHEMBL398778

SCHEMBL398778

O=[N+]([O-])c1cccc(Nc2cccc(F)c2[N+](=O)[O-])c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ARNT P27540 2/20 0.56
EPAS1 Q99814 2/20 0.56
AKR1C3 P42330 3/20 0.51
AKR1C2 P52895 3/20 0.51
NPC1 O15118 2/20 0.50
KMT2A Q03164 5/20 0.49
MEN1 O00255 3/20 0.49
MAPT P10636 3/20 0.49
POLB P06746 3/20 0.49
HTT P42858 2/20 0.49
DDX3X O00571 2/20 0.49
CTDSP1 Q9GZU7 1/20 0.49
LMNA P02545 3/20 0.47
SMN1; SMN2 Q16637 2/20 0.47
KDM4E B2RXH2 1/20 0.47
ALDH1A1 P00352 1/20 0.47
GLA P06280 1/20 0.47
GAA P10253 1/20 0.47
PTK6 Q13882 1/20 0.46
TSHR P16473 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
SCHEMBL4715169 0.87 EPAS1 (0.60) ARNTEPAS1KMT2AMEN1MAPT
SCHEMBL4720362 0.84 TDP1 (0.57) ARNTEPAS1KMT2AMEN1MAPT
SCHEMBL394734 0.79 KMT2A (0.67) NPC1KMT2AMEN1MAPTPOLB
SCHEMBL3141471 0.78 MAPT (0.51) ARNTEPAS1NPC1KMT2AMEN1
SCHEMBL26310347 0.76 KMT2A (0.62) NPC1KMT2AMEN1MAPTPOLB
SCHEMBL2505880 0.76 EPAS1 (0.46) ARNTEPAS1KMT2AMEN1MAPT
SCHEMBL398142 0.76 ALDH1A1 (0.51) ARNTEPAS1AKR1C3AKR1C2KMT2A
SCHEMBL26310363 0.75 KIF11 (0.57) NPC1KMT2AMEN1MAPTPOLB
SCHEMBL30234162 0.75 KIF11 (0.57) NPC1KMT2AMEN1MAPTPOLB
SCHEMBL3611007 0.75 ATM (0.45) ARNTEPAS1NPC1KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8101608-B2 3-(4-Methyl-imidazol-1-yl)-N-{3-[2-oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihydro-1H-indol-6-ylamino]-phenyl}-5-trifluoromethyl-benzamide; including benign and malignant proliferative disorders as well as diseases resulting from inappropriate activation of the immune and nervous systems IRM LLC, a Delware Limited Corporation (BM) 2012-01-24 US disclosed
US-8101608-B2 3-(4-Methyl-imidazol-1-yl)-N-{3-[2-oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihydro-1H-indol-6-ylamino]-phenyl}-5-trifluoromethyl-benzamide; including benign and malignant proliferative disorders as well as diseases resulting from inappropriate activation of the immune and nervous systems IRM LLC, a Delware Limited Corporation (BM) 2012-01-24 US disclosed
US-8101608-B2 3-(4-Methyl-imidazol-1-yl)-N-{3-[2-oxo-3-(1H-pyrrol-2-ylmethylene)-2,3-dihydro-1H-indol-6-ylamino]-phenyl}-5-trifluoromethyl-benzamide; including benign and malignant proliferative disorders as well as diseases resulting from inappropriate activation of the immune and nervous systems IRM LLC, a Delware Limited Corporation (BM) 2012-01-24 US disclosed
CN-101056632-B Compounds and compositions as protein kinase inhibitors IRM LLC (BM) 2011-12-07 CN disclosed
EP-1814545-A4 COMPOUNDS AND COMPOSITIONS AS PROTEIN KINASE INHIBITORS IRM LLC (BM) 2009-06-10 EP disclosed
US-20080221192-A1 Compounds and Compositions as Protein Kinase Inhibitors IRM LLC (BM) 2008-09-11 US disclosed
US-20080221192-A1 Compounds and Compositions as Protein Kinase Inhibitors IRM LLC (BM) 2008-09-11 US disclosed
US-20080221192-A1 Compounds and Compositions as Protein Kinase Inhibitors IRM LLC (BM) 2008-09-11 US disclosed
EP-1814545-A2 COMPOUNDS AND COMPOSITIONS AS PROTEIN KINASE INHIBITORS IRM, LLC (BM) 2007-08-08 EP disclosed
WO-2006052936-A2 COMPOUNDS AND COMPOSITIONS AS PROTEIN KINASE INHIBITORS IRM LLC (BM) 2006-05-18 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 (1 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-20080221192-A1 Compounds and Compositions as Protein Kinase Inhibitors BMX, FRK, PTK2B ARNT 3071/4885EPAS1 2137/4885AKR1C3 4443/4885

“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.