SCHEMBL861454

SCHEMBL861454

CC(C)OC(=O)CCC(=O)NCc1ccc(CNC(=O)C(C)C)cc1

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ERCC1 P07992 1/20 0.49
ERCC4 Q92889 1/20 0.49
MAPT P10636 1/20 0.48
TPSAB1 Q15661 3/20 0.47
ALDH1A1 P00352 2/20 0.44
L3MBTL1 Q9Y468 2/20 0.44
HTT P42858 2/20 0.43
LMNA P02545 2/20 0.42
HPGD P15428 3/20 0.42
RXFP1 Q9HBX9 1/20 0.42
CYP3A4 P08684 1/20 0.41
CYP2C19 P33261 1/20 0.41

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
SCHEMBL861031 0.89 MAPT (0.56) MAPTTPSAB1ALDH1A1L3MBTL1HTT
SCHEMBL877658 0.88 ERCC1 (0.51) ERCC1ERCC4TPSAB1ALDH1A1L3MBTL1
SCHEMBL24980145 0.85 GAA (0.58) ALDH1A1L3MBTL1HTTLMNAHPGD
SCHEMBL12131750 0.79 ERCC1 (0.70) ERCC1ERCC4MAPTTPSAB1LMNA
SCHEMBL14731447 0.78 MEN1 (0.53) MAPTTPSAB1ALDH1A1HTTLMNA
SCHEMBL860819 0.76 EPHX2 (0.43) MAPTALDH1A1L3MBTL1HTTLMNA
SCHEMBL24558042 0.74 ERCC1 (0.64) ERCC1ERCC4MAPTALDH1A1LMNA
SCHEMBL22060073 0.74 NPC1 (0.62) ERCC1ERCC4ALDH1A1HTTLMNA
SCHEMBL12134066 0.73 ERCC1 (0.62) ERCC1ERCC4MAPTALDH1A1
SCHEMBL22060015 0.73 ERCC1 (0.62) ERCC1ERCC4MAPTTPSAB1LMNA

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 ERCC1 3289/4885ERCC4 2832/4885MAPT 2607/4885
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 ERCC1 4411/4885ERCC4 3819/4885MAPT 2603/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 ERCC1 3289/4885ERCC4 2832/4885MAPT 2607/4885

“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.