SCHEMBL1646038

SCHEMBL1646038

COC(=O)[C@H](CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C

nearest known ligand 0.51

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.48
MEN1 O00255 1/20 0.48
ALDH1A1 P00352 4/20 0.47
THRB P10828 1/20 0.46
CA1 P00915 1/20 0.46
CA2 P00918 1/20 0.46
MMP1 P03956 1/20 0.46
MMP2 P08253 1/20 0.46
MMP9 P14780 1/20 0.46
MMP8 P22894 1/20 0.46
MMP13 P45452 1/20 0.46
CYP19A1 P11511 1/20 0.46
NPY5R Q15761 3/20 0.45
TDP1 Q9NUW8 1/20 0.45
LMNA P02545 2/20 0.44
HTT P42858 1/20 0.44
TRPV4 Q9HBA0 1/20 0.44
SLC10A6 Q3KNW5 1/20 0.43

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
SCHEMBL1646035 1.00 KMT2A (0.48) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL3695884 0.90 TDP1 (0.48) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL3695886 0.90 TDP1 (0.48) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL1645219 0.85 GSTP1 (0.47) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL1645223 0.85 GSTP1 (0.47) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL25354891 0.83 KMT2A (0.48) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL7899240 0.80 NPY5R (0.47) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL30299133 0.80 KMT2A (0.46) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL5147914 0.80 ALDH1A1 (0.55) KMT2AMEN1ALDH1A1THRBCA1
SCHEMBL14458703 0.80 KMT2A (0.52) KMT2AMEN1ALDH1A1THRBCA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8299021-B2 Macrocyclic inhibitors of hepatitis C virus replication INTERMUNE, INC. (US) 2012-10-30 US disclosed
US-20120208995-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION ARRAY BIOPHARMA, INC. (US) 2012-08-16 US disclosed
EP-2305695-A2 Macrocyclic inhibitors of Hepatitis C virus replication Intermune, Inc. (US) 2011-04-06 EP disclosed
EP-2305697-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
EP-2305698-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
EP-1924594-A2 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION Intermune, Inc. (US) 2008-05-28 EP disclosed
US-20070054842-A1 Novel macrocyclic inhibitors of hepatitis C virus replication ARRAY BIOPHARMA, INC. 2007-03-08 US disclosed
WO-2007015824-A2 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION INTERMUNE, INC. (US) 2007-02-08 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 (4 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 3154/4885MEN1 4454/4885ALDH1A1 2539/4885
US-20070054842-A1 Novel macrocyclic inhibitors of hepatitis C virus replication EIF2AK2, HAVCR2, HCCS KMT2A 3154/4885MEN1 4454/4885ALDH1A1 2539/4885
US-20120208995-A1 NOVEL MACROCYCLIC INHIBITORS OF HEPATITIS C VIRUS REPLICATION EIF2AK2, HAVCR2, HCCS KMT2A 3154/4885MEN1 4454/4885ALDH1A1 2539/4885
US-20090148407-A1 Novel Macrocyclic Inhibitors of Hepatitis C Virus Replication EIF2AK2, HAVCR2, HCCS KMT2A 2949/4885MEN1 4409/4885ALDH1A1 2173/4885

“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.