SCHEMBL861458

SCHEMBL861458

COSc1ccc(-n2nc(C(=O)OC)cc2-c2ccc(C)cc2)cc1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
SMPD1 P17405 2/20 0.55
SMN1; SMN2 Q16637 3/20 0.54
PTGS2 P35354 1/20 0.54
PPP1CA P62136 1/20 0.54
CA9 Q16790 1/20 0.53
RPA1 P27694 3/20 0.49
MAPK9 P45984 1/20 0.46
MALT1 Q9UDY8 2/20 0.46
NFKB1 P19838 1/20 0.46
NFKB2 Q00653 1/20 0.46
RELA Q04206 1/20 0.46
CHRNA7 P36544 2/20 0.44

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
SCHEMBL861050 0.91 SMPD1 (0.53) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL14728116 0.90 SMPD1 (0.64) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL3866686 0.89 SMPD1 (0.56) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL860872 0.89 PTGS2 (0.53) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL861374 0.88 SMN1; SMN2 (0.50) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL877377 0.84 SMPD1 (0.58) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL3863977 0.81 PTGS2 (0.66) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL13290381 0.81 PTGS2 (0.66) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL16797379 0.81 KDM1A (0.60) SMPD1SMN1; SMN2PTGS2PPP1CACA9
SCHEMBL14728144 0.81 SMPD1 (0.54) SMPD1SMN1; SMN2PTGS2PPP1CACA9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-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
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 SMPD1 677/4885SMN1; SMN2 1445/4885PTGS2 1/4885
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 SMPD1 990/4885SMN1; SMN2 2692/4885PTGS2 2/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 SMPD1 677/4885SMN1; SMN2 1445/4885PTGS2 1/4885

“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.