SCHEMBL861659

SCHEMBL861659

CC(=O)NCCCCNC(=O)CCOCCOCCOCCOCCNS(C)(=O)=O

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 2/20 0.46
KDM4E B2RXH2 2/20 0.42
MAPK1 P28482 1/20 0.42
HIF1A Q16665 1/20 0.42
ADRA1A P35348 1/20 0.39
TSHR P16473 1/20 0.38
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
PAOX Q6QHF9 3/20 0.37
CA12 O43570 4/20 0.36
CA1 P00915 4/20 0.36
CA2 P00918 4/20 0.36
CA4 P22748 4/20 0.36
CA9 Q16790 4/20 0.36
CA14 Q9ULX7 4/20 0.36
CASP2 P42575 1/20 0.36
MAPT P10636 1/20 0.34
LMNA P02545 1/20 0.34
GAA P10253 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL21842320 0.81 KDM4E (0.50) EPHX2KDM4EMAPK1HIF1AADRA1A
SCHEMBL860817 0.80 KDM4E (0.53) EPHX2KDM4EMAPK1HIF1AADRA1A
SCHEMBL861001 0.78 KDM4E (0.62) EPHX2KDM4EMAPK1HIF1AADRA1A
SCHEMBL24278021 0.77 KDM4E (0.44) KDM4EMAPK1HIF1AADRA1ATSHR
SCHEMBL15082333 0.76 SMN1; SMN2 (0.52) EPHX2KDM4EMAPK1HIF1ATSHR
SCHEMBL22199409 0.75 MEN1 (0.41) KDM4EMAPK1HIF1AADRA1ATSHR
SCHEMBL21842294 0.75 MEN1 (0.41) KDM4EMAPK1HIF1AADRA1ATSHR
SCHEMBL12893044 0.75 MEN1 (0.41) EPHX2KDM4EMAPK1HIF1ATSHR
SCHEMBL24913383 0.75 PAOX (0.42) KDM4EMAPK1HIF1ATSHRMEN1
SCHEMBL22388820 0.75 ADRA1A (0.46) KDM4EMAPK1HIF1AADRA1ATSHR

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 11 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-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
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 EPHX2 162/4885KDM4E 4585/4885MAPK1 4533/4885
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 EPHX2 289/4885KDM4E 4440/4885MAPK1 3292/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 EPHX2 162/4885KDM4E 4585/4885MAPK1 4533/4885

“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.