SCHEMBL14728170

SCHEMBL14728170

Cc1ccc2c(c1)c(CC(=O)NCCCNC(=S)Nc1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA1 P00915 8/20 0.52
CA2 P00918 8/20 0.52
CA9 Q16790 8/20 0.52
CA12 O43570 6/20 0.52
CA14 Q9ULX7 2/20 0.52
CA7 P43166 1/20 0.52
ADORA3 P0DMS8 3/20 0.50
ADORA2A P29274 3/20 0.50
PTGS1 P23219 1/20 0.49
PTGS2 P35354 1/20 0.49
BTK Q06187 2/20 0.48
ADORA1 P30542 1/20 0.48
FKBP1A P62942 3/20 0.48
HTR3A P46098 2/20 0.48

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
SCHEMBL860830 0.93 CA12 (0.55) CA1CA2CA9CA12CA14
SCHEMBL861474 0.92 CA12 (0.56) CA1CA2CA9CA12PTGS1
SCHEMBL861702 0.91 CA12 (0.53) CA1CA2CA9CA12CA14
SCHEMBL14731425 0.86 PTGS2 (0.54) CA9CA12PTGS1PTGS2
SCHEMBL14728180 0.83 PTGS2 (0.48) PTGS1PTGS2
SCHEMBL861064 0.83 PTGS2 (0.57) CA9CA12PTGS1PTGS2
SCHEMBL13290324 0.82 CA1 (0.54) CA1CA2CA9CA12CA14
SCHEMBL13290392 0.81 CA1 (0.55) CA1CA2CA9CA12CA14
SCHEMBL860836 0.81 PTGS2 (0.58) CA9CA12PTGS1PTGS2
SCHEMBL861480 0.80 PTGS2 (0.56) CA9CA12PTGS1PTGS2

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 2 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

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-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 CA1 305/4885CA2 289/4885CA9 522/4885

“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.