SCHEMBL398027

SCHEMBL398027

O=C(O)Cc1cc(Nc2cccc([N+](=O)[O-])c2)ccc1[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.55
ALDH1A1 P00352 5/20 0.52
SMN1; SMN2 Q16637 3/20 0.52
KMT2A Q03164 6/20 0.50
POLB P06746 5/20 0.50
MEN1 O00255 5/20 0.50
MAPT P10636 4/20 0.50
DDX3X O00571 1/20 0.50
HTT P42858 1/20 0.50
CTDSP1 Q9GZU7 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
GAA P10253 2/20 0.48
BLM P54132 1/20 0.46
AKR1C3 P42330 1/20 0.46
AKR1C2 P52895 1/20 0.46
KDM4E B2RXH2 1/20 0.45
GLA P06280 1/20 0.45

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
SCHEMBL10091846 0.90 CYP1A2 (0.66) CYP1A2ALDH1A1SMN1; SMN2KMT2APOLB
SCHEMBL29974460 0.89 MEN1 (0.51) CYP1A2ALDH1A1SMN1; SMN2KMT2AMEN1
SCHEMBL23579097 0.89 MEN1 (0.51) CYP1A2ALDH1A1SMN1; SMN2KMT2AMEN1
SCHEMBL27681795 0.84 ALDH1A1 (0.49) CYP1A2ALDH1A1SMN1; SMN2KMT2APOLB
SCHEMBL397590 0.83 MEN1 (0.55) ALDH1A1SMN1; SMN2KMT2APOLBMEN1
SCHEMBL7169174 0.81 ALDH1A1 (0.56) CYP1A2ALDH1A1SMN1; SMN2KMT2APOLB
SCHEMBL27860292 0.79 SMN1; SMN2 (0.48) ALDH1A1SMN1; SMN2KMT2APOLBMEN1
SCHEMBL398142 0.79 ALDH1A1 (0.51) CYP1A2ALDH1A1SMN1; SMN2KMT2APOLB
SCHEMBL23609439 0.77 MEN1 (0.50) ALDH1A1SMN1; SMN2KMT2AMEN1MAPT
SCHEMBL394734 0.77 KMT2A (0.67) ALDH1A1SMN1; SMN2KMT2APOLBMEN1

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-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
CN-101056632-A Compounds and compositions as protein kinase inhibitors IRM LLC (BM) 2007-10-17 CN 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 CYP1A2 4659/4885ALDH1A1 4834/4885SMN1; SMN2 2094/4885

“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.