SCHEMBL1644288

SCHEMBL1644288

C=CCCN(CCC(C(=O)OC)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.44
NPSR1 Q6W5P4 1/20 0.41
SLC10A6 Q3KNW5 1/20 0.38
THRB P10828 1/20 0.37
PKM P14618 1/20 0.37
ALDH1A1 P00352 1/20 0.36
LMNA P02545 1/20 0.36
PTPN1 P18031 2/20 0.36
MEN1 O00255 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
MMP1 P03956 1/20 0.36
MMP2 P08253 1/20 0.36
MMP9 P14780 1/20 0.36
MMP8 P22894 1/20 0.36
MMP13 P45452 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
F2 P00734 1/20 0.36
PRSS1 P07477 1/20 0.36
PRSS2 P07478 1/20 0.36

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
SCHEMBL1644292 1.00 KMT2A (0.44) KMT2ANPSR1SLC10A6THRBPKM
SCHEMBL2238857 0.88 KMT2A (0.42) KMT2ANPSR1SLC10A6PKMALDH1A1
SCHEMBL1645137 0.87 KMT2A (0.42) KMT2ANPSR1ALDH1A1PTPN1MEN1
SCHEMBL1645136 0.87 KMT2A (0.42) KMT2ANPSR1ALDH1A1PTPN1MEN1
SCHEMBL1656247 0.86 ALDH1A1 (0.37) KMT2ANPSR1ALDH1A1MMP13
SCHEMBL1052027 0.82 ALDH1A1 (0.41) KMT2AALDH1A1PTPN1MEN1MMP13
SCHEMBL1052024 0.82 ALDH1A1 (0.41) KMT2AALDH1A1PTPN1MEN1MMP13
SCHEMBL2243704 0.82 NPSR1 (0.41) KMT2ANPSR1PTPN1MEN1TDP1
SCHEMBL12770375 0.82 BCL2 (0.39) KMT2APTPN1MEN1CA1MMP13
SCHEMBL13059520 0.81 NR1D1 (0.39) KMT2ANPSR1PTPN1MEN1TDP1

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-8299021-B2 Macrocyclic inhibitors of hepatitis C virus replication INTERMUNE, INC. (US) 2012-10-30 US disclosed
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-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
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 3154/4885NPSR1 4812/4885SLC10A6 3895/4885
US-20070054842-A1 Novel macrocyclic inhibitors of hepatitis C virus replication EIF2AK2, HAVCR2, HCCS KMT2A 3154/4885NPSR1 4812/4885SLC10A6 3895/4885
US-20090148407-A1 Novel Macrocyclic Inhibitors of Hepatitis C Virus Replication EIF2AK2, HAVCR2, HCCS KMT2A 2949/4885NPSR1 4801/4885SLC10A6 3679/4885

“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.