SCHEMBL839547

SCHEMBL839547

Cc1ccc(-c2cc(CCC(=O)O)nn2-c2ccc(S(C)(=O)=O)cc2)cc1

nearest known ligand 0.67

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
RXRA P19793 5/20 0.67
RXRB P28702 5/20 0.67
RXRG P48443 5/20 0.67
PTGS2 P35354 9/20 0.61
ALOX5 P09917 3/20 0.61
CA1 P00915 2/20 0.59
CA2 P00918 2/20 0.59
CA9 Q16790 2/20 0.59
CYP2C9 P11712 1/20 0.58
EPHX2 P34913 1/20 0.54
HDAC3 O15379 1/20 0.53
HDAC1 Q13547 1/20 0.53
HDAC2 Q92769 1/20 0.53
HDAC8 Q9BY41 1/20 0.53
HDAC6 Q9UBN7 1/20 0.53
PTGS1 P23219 3/20 0.52

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
SCHEMBL14728118 0.91 RXRA (0.80) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL14351136 0.90 PTGS2 (0.74) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL878054 0.85 RXRA (0.71) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL3869730 0.85 CA1 (0.80) PTGS2ALOX5CA1CA2CA9
SCHEMBL6441819 0.84 ALOX5 (0.64) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL14731448 0.84 PTGS2 (0.56) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL14731449 0.83 PTGS2 (0.66) PTGS2ALOX5CA1CA2CA9
SCHEMBL9695677 0.83 RXRA (0.74) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL3863141 0.82 PTGS2 (0.65) PTGS2ALOX5CA1CA2CA9
SCHEMBL3864045 0.81 EPHX2 (0.61) RXRARXRBRXRGPTGS2ALOX5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8865130-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2014-10-21 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-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2013-02-28 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
US-8143302-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2012-03-27 US disclosed
US-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2010-10-07 US 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-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
EP-2040699-A2 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 Vanderbilt University Medical Center (US) 2009-04-01 EP disclosed
WO-2007149456-A2 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 VANDERBILT UNIVERSITY (US) 2007-12-27 WO 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
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 (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-20100254910-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 RXRA 1531/4885RXRB 1078/4885RXRG 912/4885
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 RXRA 935/4885RXRB 773/4885RXRG 484/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 RXRA 1531/4885RXRB 1078/4885RXRG 912/4885

“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.