SCHEMBL1645137

SCHEMBL1645137

C=CCCN(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.42
GSTP1 P09211 1/20 0.42
GSTM2 P28161 1/20 0.42
NPSR1 Q6W5P4 1/20 0.39
BCL2 P10415 2/20 0.37
MMP13 P45452 1/20 0.36
MCL1 Q07820 1/20 0.36
MAPT P10636 1/20 0.35
PTPN1 P18031 1/20 0.35
ALDH1A1 P00352 1/20 0.35
MEN1 O00255 1/20 0.35
KLK5 Q9Y337 1/20 0.35

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
SCHEMBL1645136 1.00 KMT2A (0.42) KMT2AGSTP1GSTM2NPSR1BCL2
SCHEMBL1052024 0.92 ALDH1A1 (0.41) KMT2ABCL2MMP13MCL1PTPN1
SCHEMBL1052027 0.92 ALDH1A1 (0.41) KMT2ABCL2MMP13MCL1PTPN1
SCHEMBL12770375 0.92 BCL2 (0.39) KMT2ABCL2MMP13MCL1PTPN1
SCHEMBL2240642 0.88 GSTP1 (0.42) KMT2AGSTP1GSTM2NPSR1BCL2
SCHEMBL1644288 0.87 KMT2A (0.44) KMT2ANPSR1MMP13PTPN1ALDH1A1
SCHEMBL1644292 0.87 KMT2A (0.44) KMT2ANPSR1MMP13PTPN1ALDH1A1
SCHEMBL1656247 0.87 ALDH1A1 (0.37) KMT2AGSTP1GSTM2NPSR1BCL2
SCHEMBL6089066 0.85 GSTP1 (0.43) KMT2AGSTP1GSTM2NPSR1BCL2
SCHEMBL2235961 0.82 ALDH1A1 (0.39) KMT2ANPSR1BCL2MMP13MCL1

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
EP-2305697-A2 Macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2011-04-06 EP disclosed
EP-2305695-A2 Macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2011-04-06 EP disclosed
EP-2305698-A2 Macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2011-04-06 EP disclosed
EP-2305696-A2 Macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2011-04-06 EP disclosed
US-7829665-B2 Macrocyclic inhibitors of hepatitis C virus replication INTERMUNE, INC. (US) 2010-11-09 US disclosed
EP-2103623-A2 Novel macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2009-09-23 EP disclosed
US-20090169510-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2009-07-02 US disclosed
US-20090148407-A1 Novel Macrocyclic Inhibitors of Hepatitis C Virus Replication INTERMUNE, INC. (US) 2009-06-11 US disclosed
US-20070054842-A1 Novel macrocyclic inhibitors of hepatitis C virus replication ARRAY BIOPHARMA, INC. 2007-03-08 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 (3 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-20090169510-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION EIF2AK2, HAVCR2, HCCS KMT2A 3154/4885GSTP1 2307/4885GSTM2 2998/4885
US-20070054842-A1 Novel macrocyclic inhibitors of hepatitis C virus replication EIF2AK2, HAVCR2, HCCS KMT2A 3154/4885GSTP1 2307/4885GSTM2 2998/4885
US-20090148407-A1 Novel Macrocyclic Inhibitors of Hepatitis C Virus Replication EIF2AK2, HAVCR2, HCCS KMT2A 2949/4885GSTP1 2344/4885GSTM2 3245/4885

“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.