SCHEMBL2238857

SCHEMBL2238857

C=CCCCN(C[C@@H](C(=O)OC)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.42
NPSR1 Q6W5P4 2/20 0.39
TDP1 Q9NUW8 1/20 0.38
ALDH1A1 P00352 1/20 0.36
PTPN1 P18031 2/20 0.36
MEN1 O00255 1/20 0.36
F2 P00734 1/20 0.36
PRSS1 P07477 1/20 0.36
PRSS2 P07478 1/20 0.36
PRSS3 P35030 1/20 0.36
NR1D1 P20393 1/20 0.36
SLC10A6 Q3KNW5 1/20 0.36
HSD11B1 P28845 1/20 0.35
PKM P14618 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
SCHEMBL2243704 0.93 NPSR1 (0.41) KMT2ANPSR1TDP1PTPN1MEN1
SCHEMBL1644288 0.88 KMT2A (0.44) KMT2ANPSR1TDP1ALDH1A1PTPN1
SCHEMBL1644292 0.88 KMT2A (0.44) KMT2ANPSR1TDP1ALDH1A1PTPN1
SCHEMBL2240642 0.87 GSTP1 (0.42) KMT2ANPSR1TDP1ALDH1A1PTPN1
SCHEMBL2235961 0.82 ALDH1A1 (0.39) KMT2ANPSR1TDP1ALDH1A1PTPN1
SCHEMBL3058638 0.82 ALDH1A1 (0.39) KMT2ANPSR1TDP1ALDH1A1PTPN1
SCHEMBL1645137 0.78 KMT2A (0.42) KMT2ANPSR1ALDH1A1PTPN1MEN1
SCHEMBL1645136 0.78 KMT2A (0.42) KMT2ANPSR1ALDH1A1PTPN1MEN1
SCHEMBL6089066 0.77 GSTP1 (0.43) KMT2ANPSR1ALDH1A1PTPN1MEN1
SCHEMBL1656247 0.77 ALDH1A1 (0.37) KMT2ANPSR1ALDH1A1

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 24 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1945641-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-03-19 EP disclosed
EP-2033654-B1 Process for resolving a mixture of alkyl ester enantiomers using an enzyme BRISTOL MYERS SQUIBB CO (US) 2012-05-16 EP disclosed
US-8003604-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2011-08-23 US disclosed
EP-2089020-B1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-12-22 EP disclosed
EP-2086980-B1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2010-12-22 EP disclosed
US-7772183-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-08-10 US disclosed
US-7763584-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-07-27 US disclosed
EP-2089020-A1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS Brystol-Myers Squibb Company (US) 2009-08-19 EP disclosed
EP-2086980-A1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS Brystol-Myers Squibb Company (US) 2009-08-12 EP disclosed
EP-2033654-A1 Macrocyclic isoquinoline peptide inhibitors of hepatitis c virus Bristol-Myers Squibb Company (US) 2009-03-11 EP disclosed
WO-2008064057-A1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-29 WO disclosed
WO-2008064061-A1 MACROCYCLIC PEPTIDES AS HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2008-05-29 WO disclosed
US-20070093414-A1 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY 2007-04-26 US disclosed
WO-2007044933-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-04-19 WO disclosed
US-7173004-B2 Macrocyclic isoquinoline peptide inhibitors of hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY (US) 2007-02-06 US disclosed
EP-1629000-A4 MACROCYCLIC ISOQUINOLINE PEPTIDE INHIBITORS OF HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2006-11-29 EP disclosed
US-20060257980-A1 Macrocyclic isoquinoline peptide inhibitors of hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY 2006-11-16 US disclosed
EP-1629000-A2 MACROCYCLIC ISOQUINOLINE PEPTIDE INHIBITORS OF HEPATITIS C VIRUS Bristol-Myers Squibb Company (US) 2006-03-01 EP disclosed
US-20050090432-A1 Macrocyclic isoquinoline peptide inhibitors of Hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY 2005-04-28 US disclosed
WO-2004094452-A2 MACROCYCLIC ISOQUINOLINE PEPTIDE INHIBITORS OF HEPATITIS C VIRUS BRISTOL-MYERS SQUIBB COMPANY (US) 2004-11-04 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 (2 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-20050090432-A1 Macrocyclic isoquinoline peptide inhibitors of Hepatitis C virus VIP, QPCT, HCCS KMT2A 4284/4885NPSR1 2504/4885TDP1 4672/4885
US-20070093414-A1 Hepatitis C virus inhibitors HAVCR2, HCCS, PYGL KMT2A 4486/4885NPSR1 4210/4885TDP1 4326/4885

“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.