SCHEMBL725525

SCHEMBL725525

CC(c1c[nH]c2ccccc12)N(C)C(=O)C=Cc1cnc2[nH]cnc2c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 5/20 0.40
HDAC2 Q92769 5/20 0.40
HDAC11 Q96DB2 5/20 0.40
HDAC8 Q9BY41 5/20 0.40
HDAC6 Q9UBN7 5/20 0.40
HDAC3 O15379 4/20 0.40
HDAC4 P56524 4/20 0.40
HDAC7 Q8WUI4 4/20 0.40
HDAC10 Q969S8 4/20 0.40
HDAC9 Q9UKV0 4/20 0.40
HDAC5 Q9UQL6 4/20 0.40
GSK3B P49841 3/20 0.39
NOD2 Q9HC29 1/20 0.37
KCNH2 Q12809 1/20 0.36
BACE1 P56817 2/20 0.35
L3MBTL1 Q9Y468 2/20 0.35
TDP1 Q9NUW8 2/20 0.35
MEN1 O00255 2/20 0.35
ALDH1A1 P00352 2/20 0.35
KMT2A Q03164 2/20 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
SCHEMBL725523 1.00 HDAC1 (0.40) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL1253941 0.85 GSK3B (0.39) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL1253944 0.85 GSK3B (0.39) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL726224 0.82 HDAC3 (0.42) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL726226 0.82 HDAC3 (0.42) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL1254102 0.82 HDAC3 (0.38) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL1254104 0.82 HDAC3 (0.38) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL725738 0.81 ALOX5 (0.42) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL725740 0.81 ALOX5 (0.42) HDAC1HDAC2HDAC11HDAC8HDAC6
SCHEMBL725022 0.81 HDAC3 (0.43) HDAC1HDAC2HDAC11HDAC8HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060116394-A1 Fab I inhibitors DEBIOPHARM INTERNATIONAL SA (CH) 2006-06-01 US claimed
US-20040147580-A1 Fab I inhibitors DEBIOPHARM INTERNATIONAL SA (CH) 2004-07-29 US claimed
US-20130281442-A1 Compounds for Treatment of Bovine Mastitis DEBIOPHARM INTERNATIONAL SA (CH) 2013-10-24 US disclosed
EP-2579863-A2 COMPOUNDS FOR TREATMENT OF BOVINE MASTITIS Affinium Pharmaceuticals, Inc. (CA) 2013-04-17 EP disclosed
US-8153652-B2 Fab I inhibitors AFFINIUM PHARMACEUTICALS, INC. (CA) 2012-04-10 US disclosed
US-20120010127-A1 Compositions Comprising Multiple Bioactive Agents, and Methods of Using the Same BERMAN JUDD M (CA) 2012-01-12 US disclosed
WO-2011156811-A2 COMPOUNDS FOR TREATMENT OF BOVINE MASTITIS AFFINIUM PHARMACEUTICALS, INC. (CA) 2011-12-15 WO disclosed
US-20110098277-A1 Fab I Inhibitors DEBIOPHARM INTERNATIONAL SA (CH) 2011-04-28 US disclosed
US-7879872-B2 comprising (E)-N-methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide or pharmaceutically acceptable salts thereof; and gentamicin; wherein combination has an fractional inhibitory coconcentration index value of 0.3 against S. aureus 29213 AFFINIUM PHARMACEUTICALS, INC. (CA) 2011-02-01 US disclosed
US-7741339-B2 Fab I inhibitors AFFINIUM PHARMACEUTICALS, INC. (CA) 2010-06-22 US disclosed
US-20090221699-A1 E)-N-methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide, useful in the treatment bacterial infections. DEBIOPHARM INTERNATIONAL SA (CH) 2009-09-03 US disclosed
EP-1560584-B1 FAB I INHIBITORS AFFINIUM PHARM INC (CA) 2009-01-14 EP disclosed
EP-1608377-B1 PHARMACEUTICAL COMPOSITIONS COMPRISING INHIBITORS OF FAB I AND FURTHER ANTIBIOTICS AFFINIUM PHARM INC (CA) 2008-10-01 EP disclosed
US-7250424-B2 E)-N-methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide, useful in the treatment bacterial infections. AFFINIUM PHARMACEUTICALS, INC. (CA) 2007-07-31 US disclosed
US-20060142265-A1 Compositions comprising multiple bioactive agents, and methods of using the same AFFINIUM PHARMACEUTICALS, INC. (CA) 2006-06-29 US disclosed
US-20060116394-A1 Fab I inhibitors DEBIOPHARM INTERNATIONAL SA (CH) 2006-06-01 US disclosed
US-7049310-B2 Fab I inhibitors AFFINIUM PHARMACEUTICALS, INC. (CA) 2006-05-23 US disclosed
US-20040147580-A1 Fab I inhibitors DEBIOPHARM INTERNATIONAL SA (CH) 2004-07-29 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-20090221699-A1 E)-N-methyl-N-(3-methylbenzofuran-2-ylmethyl)-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)acrylamide, useful in the treatment bacterial infections. ACR, NANP, MDN1 HDAC1 735/4885HDAC2 1820/4885HDAC11 1171/4885
US-20130281442-A1 Compounds for Treatment of Bovine Mastitis LPO, MPO, MMP8 HDAC1 488/4885HDAC2 638/4885HDAC11 722/4885
US-20060116394-A1 Fab I inhibitors SERPINB1, TMBIM6, GDI2 HDAC1 97/4885HDAC2 725/4885HDAC11 217/4885
US-20120010127-A1 Compositions Comprising Multiple Bioactive Agents, and Methods of Using the Same DBI, SERPINB1, CTSF HDAC1 82/4885HDAC2 1238/4885HDAC11 219/4885
US-20040147580-A1 Fab I inhibitors SERPINB1, TMBIM6, GDI1 HDAC1 77/4885HDAC2 581/4885HDAC11 177/4885
US-20060142265-A1 Compositions comprising multiple bioactive agents, and methods of using the same DBI, SERPINB1, CTSF HDAC1 82/4885HDAC2 1238/4885HDAC11 219/4885
US-20110098277-A1 Fab I Inhibitors SERPINB1, TMBIM6, GDI2 HDAC1 97/4885HDAC2 725/4885HDAC11 217/4885

“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.