SCHEMBL838332

SCHEMBL838332

CCC(CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1cc2ccc(N(CC)CC)cc2oc1=O

nearest known ligand 0.58

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 17/20 0.58
CA12 O43570 2/20 0.57
CA4 P22748 2/20 0.57
CA9 Q16790 2/20 0.57
PTGS1 P23219 1/20 0.53
HRH4 Q9H3N8 1/20 0.53

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
SCHEMBL837726 0.91 CA12 (0.58) PTGS2CA12CA4CA9PTGS1
SCHEMBL860777 0.90 PTGS2 (0.64) PTGS2CA12CA4CA9PTGS1
SCHEMBL861390 0.90 PTGS2 (0.62) PTGS2CA12CA4CA9PTGS1
SCHEMBL13290326 0.85 PTGS2 (0.56) PTGS2CA12CA4CA9PTGS1
SCHEMBL878612 0.84 CA12 (0.53) PTGS2CA12CA4CA9PTGS1
SCHEMBL14351092 0.82 PTGS2 (0.53) PTGS2CA12CA4CA9PTGS1
SCHEMBL14351109 0.82 CA12 (0.52) PTGS2CA12CA4CA9PTGS1
SCHEMBL14731417 0.81 PTGS2 (0.64) PTGS2CA12CA4CA9PTGS1
SCHEMBL837905 0.80 CA12 (0.68) PTGS2CA12CA4CA9PTGS1
SCHEMBL861472 0.79 PTGS2 (0.67) PTGS2CA12CA4CA9PTGS1

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 6 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-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-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 PTGS2 1/4885CA12 77/4885CA4 1019/4885
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 2/4885CA12 443/4885CA4 1230/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 PTGS2 1/4885CA12 77/4885CA4 1019/4885

“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.