SCHEMBL861408

SCHEMBL861408

CC(=O)NCCCN1CCN(CCCNC(C)=O)CC1

nearest known ligand 0.59

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.59
TP53 P04637 1/20 0.59
DRD2 P14416 1/20 0.56
DRD4 P21917 1/20 0.56
MAPK1 P28482 2/20 0.56
KDM4E B2RXH2 2/20 0.56
HIF1A Q16665 1/20 0.56
NPSR1 Q6W5P4 1/20 0.56
USP2 O75604 1/20 0.51
LMNA P02545 4/20 0.50
ALDH1A1 P00352 3/20 0.50
MAPT P10636 2/20 0.50
GAA P10253 2/20 0.50
HTT P42858 1/20 0.50
PAOX Q6QHF9 2/20 0.47

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
SCHEMBL21985476 1.00 SMN1; SMN2 (0.59) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL8151767 0.94 PAOX (0.55) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL18211581 0.92 SMN1; SMN2 (0.53) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL5956993 0.92 USP2 (0.58) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL3251521 0.92 MAPK1 (0.52) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL18851456 0.91 SMN1; SMN2 (0.51) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL13453975 0.90 SMN1; SMN2 (0.52) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL8761519 0.90 SMN1; SMN2 (0.52) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL23407902 0.88 SMN1; SMN2 (0.57) SMN1; SMN2TP53DRD2DRD4MAPK1
SCHEMBL18850970 0.88 SIGMAR1 (0.51) SMN1; SMN2TP53DRD2DRD4MAPK1

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
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
US-7217447-B2 Ink-jet recording sheet FUJIFILM CORPORATION (JP) 2007-05-15 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 SMN1; SMN2 1445/4885TP53 809/4885DRD2 3979/4885
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 SMN1; SMN2 2692/4885TP53 3093/4885DRD2 2575/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 SMN1; SMN2 1445/4885TP53 809/4885DRD2 3979/4885

“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.