SCHEMBL838533

SCHEMBL838533

CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCOCCC(=O)O)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1

nearest known ligand 0.68

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 1/20 0.68
▸ USP2 O75604 1/20 0.68
▸ POLB P06746 1/20 0.68
▸ PPARG P37231 1/20 0.68
▸ BLM P54132 1/20 0.68
▸ KMT2A Q03164 1/20 0.68
▸ RXFP1 Q9HBX9 1/20 0.68
▸ NCOR2 Q9Y618 1/20 0.68
▸ AVPR2 P30518 5/20 0.59
▸ CHRM1 P11229 2/20 0.57
▸ SLC6A4 P31645 8/20 0.55
▸ SLC6A2 P23975 4/20 0.55
▸ SLC6A3 Q01959 4/20 0.55
▸ APLNR P35414 1/20 0.50
▸ OXTR P30559 1/20 0.50

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
SCHEMBL29367408 0.90 MEN1 (0.72) MEN1USP2POLBPPARGBLM
SCHEMBL13286886 0.87 MEN1 (0.63) MEN1USP2POLBPPARGBLM
SCHEMBL15200494 0.87 MEN1 (0.63) MEN1USP2POLBPPARGBLM
SCHEMBL12311495 0.86 MEN1 (0.66) MEN1USP2POLBPPARGBLM
SCHEMBL29674723 0.85 MEN1 (0.79) MEN1USP2POLBPPARGBLM
SCHEMBL30063035 0.85 MEN1 (0.79) MEN1USP2POLBPPARGBLM
Hydrochloric Acid SCHEMBL19125055 0.85 MEN1 (0.78) MEN1USP2POLBPPARGBLM
SCHEMBL18227237 0.84 MEN1 (0.69) MEN1USP2POLBPPARGBLM
SCHEMBL15377173 0.84 MEN1 (0.75) MEN1USP2POLBPPARGBLM
SCHEMBL29358385 0.83 MEN1 (0.74) MEN1USP2POLBPPARGBLM

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 MEN1 3725/4885USP2 863/4885POLB 2180/4885
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 MEN1 4291/4885USP2 2631/4885POLB 3293/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 MEN1 3725/4885USP2 863/4885POLB 2180/4885

“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.

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