SCHEMBL726648

SCHEMBL726648

CC(c1c[nH]c2ncccc12)N(C)C(=O)/C=C/c1cnc(N)nc1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 2/20 0.39
HDAC6 Q9UBN7 1/20 0.39
GRM8 O00222 1/20 0.39
GRM4 Q14833 1/20 0.39
MAP2K1 Q02750 1/20 0.37
GSK3B P49841 4/20 0.37
MTNR1A P48039 1/20 0.36
NEK2 P51955 1/20 0.36
PLK1 P53350 1/20 0.36
KMT2A Q03164 1/20 0.35
CAMKK2 Q96RR4 1/20 0.35
PDPK1 O15530 3/20 0.34
GPR84 Q9NQS5 1/20 0.34
TGFBR1 P36897 1/20 0.34
CCNT1 O60563 1/20 0.34
CCNA2 P20248 1/20 0.34
CDK2 P24941 1/20 0.34
CDK9 P50750 1/20 0.34
CCNA1 P78396 1/20 0.34
CDK5 Q00535 1/20 0.34

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
SCHEMBL726650 1.00 HDAC1 (0.39) HDAC1HDAC6GRM8GRM4MAP2K1
SCHEMBL725797 0.91 GRM8 (0.41) HDAC1HDAC6GRM8GRM4MAP2K1
SCHEMBL725799 0.91 GRM8 (0.41) HDAC1HDAC6GRM8GRM4MAP2K1
SCHEMBL726226 0.86 HDAC3 (0.42) HDAC1HDAC6KMT2AGPR84
SCHEMBL726224 0.86 HDAC3 (0.42) HDAC1HDAC6KMT2AGPR84
SCHEMBL726697 0.80
SCHEMBL726696 0.80
SCHEMBL1093707 0.80 MAP2K1 (0.44) GRM8GRM4MAP2K1MTNR1ANEK2
SCHEMBL725023 0.78 HDAC3 (0.43) HDAC1HDAC6KMT2AGPR84
SCHEMBL725022 0.78 HDAC3 (0.43) HDAC1HDAC6KMT2AGPR84

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 735/4885HDAC6 1572/4885GRM8 3356/4885
US-20130281442-A1 Compounds for Treatment of Bovine Mastitis LPO, MPO, MMP8 HDAC1 488/4885HDAC6 363/4885GRM8 2805/4885
US-20060116394-A1 Fab I inhibitors SERPINB1, TMBIM6, GDI2 HDAC1 97/4885HDAC6 352/4885GRM8 4728/4885
US-20120010127-A1 Compositions Comprising Multiple Bioactive Agents, and Methods of Using the Same DBI, SERPINB1, CTSF HDAC1 82/4885HDAC6 57/4885GRM8 4772/4885
US-20040147580-A1 Fab I inhibitors SERPINB1, TMBIM6, GDI1 HDAC1 77/4885HDAC6 317/4885GRM8 4745/4885
US-20060142265-A1 Compositions comprising multiple bioactive agents, and methods of using the same DBI, SERPINB1, CTSF HDAC1 82/4885HDAC6 57/4885GRM8 4772/4885
US-20110098277-A1 Fab I Inhibitors SERPINB1, TMBIM6, GDI2 HDAC1 97/4885HDAC6 352/4885GRM8 4728/4885

“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.