SCHEMBL1789044

SCHEMBL1789044

O=C1OCc2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 8/20 0.66
KMT2A Q03164 8/20 0.66
MAPT P10636 7/20 0.66
L3MBTL1 Q9Y468 2/20 0.66
SMN1; SMN2 Q16637 4/20 0.61
HTT P42858 4/20 0.61
LMNA P02545 3/20 0.61
POLB P06746 2/20 0.61
NPSR1 Q6W5P4 2/20 0.61
MCL1 Q07820 1/20 0.61
SAE1 Q9UBE0 1/20 0.61
UBA2 Q9UBT2 1/20 0.61
MAPK1 P28482 1/20 0.53
ALDH1A1 P00352 6/20 0.50
HPGD P15428 2/20 0.50
NOD2 Q9HC29 1/20 0.47
HSPD1 P10809 1/20 0.47
PTPN2 P17706 1/20 0.47
PTPN1 P18031 1/20 0.47
PTPN5 P54829 1/20 0.47

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
SCHEMBL14546815 0.91 MAPT (0.54) MEN1KMT2AMAPTL3MBTL1SMN1; SMN2
SCHEMBL1790224 0.87 MAPT (0.65) MEN1KMT2AMAPTSMN1; SMN2HTT
SCHEMBL15095966 0.85 MEN1 (0.68) MEN1KMT2AMAPTSMN1; SMN2HTT
SCHEMBL1789957 0.83 CDC25A (0.61) MEN1KMT2AMAPTSMN1; SMN2HTT
SCHEMBL1791004 0.83 PIK3CD (0.61) MEN1KMT2AMAPTSMN1; SMN2HTT
SCHEMBL188614 0.83 MEN1 (0.74) MEN1KMT2AMAPTL3MBTL1SMN1; SMN2
SCHEMBL1788709 0.83 KMT2A (0.69) MEN1KMT2AMAPTL3MBTL1SMN1; SMN2
SCHEMBL1789739 0.82 MEN1 (0.77) MEN1KMT2AMAPTL3MBTL1SMN1; SMN2
SCHEMBL1792083 0.82 MEN1 (0.84) MEN1KMT2AMAPTL3MBTL1SMN1; SMN2
SCHEMBL1793021 0.81 MEN1 (0.84) MEN1KMT2AMAPTL3MBTL1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9011863-B2 Combinations of kinase inhibitors for the treatment of cancer EXELIXIS, INC. (US) 2015-04-21 US disclosed
US-8889664-B2 Phosphatidylinositol 3-kinase inhibitors and methods of their use EXELIXIS, INC. (US) 2014-11-18 US disclosed
US-20140271665-A1 Combinations of Kinase Inhibitors for the Treatment of Cancer EXELIXIS, INC. (US) 2014-09-18 US disclosed
US-20140100215-A1 Methods of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2014-04-10 US disclosed
US-8642584-B2 Method of using PI3K and MEK modulators EXELIXIS, INC. (US) 2014-02-04 US disclosed
US-8642584-B2 Method of using PI3K and MEK modulators EXELIXIS, INC. (US) 2014-02-04 US disclosed
US-20120302545-A1 Method of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2012-11-29 US disclosed
US-20120302545-A1 Method of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2012-11-29 US disclosed
US-20110207712-A1 Phosphatidylinositol 3-Kinase Inhibitors And Methods Of Their Use EXELIXIS, INC. (US) 2011-08-25 US disclosed
US-7989622-B2 Phosphatidylinositol 3-kinase inhibitors and methods of their use EXELIXIS, INC. (US) 2011-08-02 US disclosed
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER EXELIXIS, INC (US) 2011-05-26 US disclosed
US-20100087440-A1 Phosphatidylinositol 3-Kinase Inhibitors and Methods of Their Use EXELIXIS, INC. 2010-04-08 US disclosed
US-20100075947-A1 Methods of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2010-03-25 US disclosed
US-20100075947-A1 Methods of Using PI3K and MEK Modulators EXELIXIS, INC. (US) 2010-03-25 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 (7 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-20100087440-A1 Phosphatidylinositol 3-Kinase Inhibitors and Methods of Their Use PIK3CA, PIK3CB, PIK3CG MEN1 3161/4885KMT2A 2013/4885MAPT 3587/4885
US-20100075947-A1 Methods of Using PI3K and MEK Modulators PIK3CA, PIK3CD, PIK3R1 MEN1 1310/4885KMT2A 1063/4885MAPT 4580/4885
US-20110207712-A1 Phosphatidylinositol 3-Kinase Inhibitors And Methods Of Their Use PIK3CA, PIK3CB, PIK3CG MEN1 3161/4885KMT2A 2013/4885MAPT 3587/4885
US-20140100215-A1 Methods of Using PI3K and MEK Modulators PIK3CA, PIK3CD, PIK3R1 MEN1 1310/4885KMT2A 1063/4885MAPT 4580/4885
US-20120302545-A1 Method of Using PI3K and MEK Modulators PIK3CA, PIK3CD, PIK3R1 MEN1 1096/4885KMT2A 1033/4885MAPT 4606/4885
US-20110123434-A1 COMBINATION THERAPIES COMPRISING QUINOXALINE INHIBITORS OF P13K-ALPHA FOR USE IN THE TREATMENT OF CANCER TP53, PHKG1, TNNI3K MEN1 1197/4885KMT2A 1079/4885MAPT 4242/4885
US-20140271665-A1 Combinations of Kinase Inhibitors for the Treatment of Cancer ERBB2, EGFR, ERBB3 MEN1 2255/4885KMT2A 830/4885MAPT 1653/4885

“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.