SCHEMBL860893

SCHEMBL860893

CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCOCCOCCOCCOCCC(=O)NCCCCNC(=O)Cc4c(C)n(C(=O)c5ccc(Cl)cc5)c5ccc(OC)cc45)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1

nearest known ligand 0.48

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CA12 O43570 3/20 0.48
CA1 P00915 3/20 0.48
CA2 P00918 3/20 0.48
CA4 P22748 3/20 0.48
CA9 Q16790 3/20 0.48
AVPR2 P30518 1/20 0.47
SLC6A2 P23975 3/20 0.47
SLC6A4 P31645 3/20 0.47
SLC6A3 Q01959 3/20 0.47
PTGS2 P35354 8/20 0.47
HDAC3 O15379 3/20 0.47
HDAC1 Q13547 3/20 0.47
HDAC8 Q9BY41 3/20 0.47
HDAC6 Q9UBN7 3/20 0.47
HDAC2 Q92769 1/20 0.47
PTGS1 P23219 2/20 0.46
CHRM1 P11229 1/20 0.45

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
SCHEMBL861082 0.95 PTGS2 (0.51) CA12CA1CA2CA4CA9
SCHEMBL13287108 0.95 PTGS2 (0.51) CA12CA1CA2CA4CA9
SCHEMBL860859 0.94 PTGS2 (0.47) CA12CA1CA2CA4CA9
SCHEMBL16181481 0.92 CA12 (0.48) CA12CA1CA2CA4CA9
SCHEMBL14351097 0.89 SLC6A4 (0.46) CA12CA1CA2CA4CA9
SCHEMBL861715 0.88 PTGS2 (0.51) CA12CA1CA2CA4CA9
SCHEMBL16181479 0.87 PTGS2 (0.51) CA12CA1CA2CA4CA9
SCHEMBL16181469 0.87 CA12 (0.47) CA12CA1CA2CA4CA9
SCHEMBL10148196 0.77 SLC6A4 (0.43) CA12CA1CA2CA4CA9
SCHEMBL13286886 0.77 MEN1 (0.63) AVPR2SLC6A2SLC6A4SLC6A3CHRM1

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 3 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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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 CA12 77/4885CA1 305/4885CA2 289/4885

“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.