SCHEMBL838523

SCHEMBL838523

COc1ccc2c(c1)c(CC(=O)NCCNC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.86

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 15/20 0.86
PTGS1 P23219 4/20 0.83
HRH4 Q9H3N8 1/20 0.83
KDM4E B2RXH2 1/20 0.76
MEN1 O00255 1/20 0.76
PTGES O14684 1/20 0.76
ABCC3 O15438 1/20 0.76
ABCC4 O15439 1/20 0.76
ABCB11 O95342 1/20 0.76
MT-CO2 P00403 1/20 0.76
LMNA P02545 1/20 0.76
ALB P02768 1/20 0.76
CYP1A2 P05177 1/20 0.76
ABCB1 P08183 1/20 0.76
ALOX5 P09917 1/20 0.76
ADORA3 P0DMS8 1/20 0.76
CXCL8 P10145 1/20 0.76
AR P10275 1/20 0.76
CYP2D6 P10635 1/20 0.76
MAPT P10636 1/20 0.76

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
SCHEMBL839556 0.96 PTGS2 (0.86) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL2463606 0.94 PTGS2 (0.80) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL2489007 0.94 PTGS2 (0.79) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL14346071 0.94 PTGS2 (0.81) PTGS2PTGS1HRH4KDM4EMEN1
SCHEMBL13287116 0.93 PTGS2 (0.84) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL5797033 0.92 PTGS2 (1.00) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL2489747 0.91 PTGS2 (0.84) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL14346000 0.91 PTGS2 (0.82) PTGS2PTGS1HRH4KDM4EMEN1
SCHEMBL17378008 0.91 PTGS2 (0.80) PTGS2PTGS1HRH4HDAC3HDAC1
SCHEMBL13655592 0.91 PTGS2 (0.80) PTGS2PTGS1HRH4MAPTHDAC3

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-20160106712-A1 FATTY ACID COX INHIBITOR DERIVATIVES AND THEIR USES CATABASIS PHARMACEUTICALS INC (US) 2016-04-21 US disclosed
US-9216224-B2 Fatty acid COX inhibitor derivatives and their uses CATABASIS PHARMACEUTICALS, INC. (US) 2015-12-22 US disclosed
US-8865130-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2014-10-21 US disclosed
US-20130065934-A1 FATTY ACID COX INHIBITOR DERIVATIVES AND THEIR USES CATABASIS PHARMACEUTICALS, INC. (US) 2013-03-14 US disclosed
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2013-02-28 US disclosed
US-8143302-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2012-03-27 US disclosed
WO-2011109681-A1 FATTY ACID COX INHIBITOR DERIVATIVES AND THEIR USES CATABASIS PHARMACEUTICALS, INC. (US) 2011-09-09 WO disclosed
US-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2010-10-07 US disclosed
US-7736624-B2 derivatives of non-steroidal anti-inflammatory drugs that exhibit selective binding to cyclooxygenase-2 (COX-2) and that comprise functional groups allowing them to be used for medical diagnosis and/or as therapeutic agents; tissue-targeted therapy UNIV VANDERBILT (US) 2010-06-15 US disclosed
US-20070292352-A1 derivatives of non-steroidal anti-inflammatory drugs that exhibit selective binding to cyclooxygenase-2 (COX-2) and that comprise functional groups allowing them to be used for medical diagnosis and/or as therapeutic agents; tissue-targeted therapy VANDERBILT UNIVERSITY (US) 2007-12-20 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 (5 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-20160106712-A1 FATTY ACID COX INHIBITOR DERIVATIVES AND THEIR USES PTGES, PTGES2, ALOX5 PTGS2 7/4885PTGS1 4/4885HRH4 2792/4885
US-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 PTGS2 1/4885PTGS1 5/4885HRH4 2214/4885
US-20130065934-A1 FATTY ACID COX INHIBITOR DERIVATIVES AND THEIR USES PTGES, ALOX5, PTGES2 PTGS2 7/4885PTGS1 4/4885HRH4 2805/4885
US-20070292352-A1 derivatives of non-steroidal anti-inflammatory drugs that exhibit selective binding to cyclooxygenase-2 (COX-2) and that comprise functional groups allowing them to be used for medical diagnosis and/or as therapeutic agents; tissue-targeted therapy PTGES2, PTGS2, PTGER2 PTGS2 2/4885PTGS1 4/4885HRH4 1067/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 PTGS2 1/4885PTGS1 5/4885HRH4 2214/4885

“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.