SCHEMBL878550

SCHEMBL878550

COC1=CC2C(CC(=O)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C=O)c3)=C(C)N(COc3ccc(Cl)cc3)C2C=C1

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CA12 O43570 6/20 0.45
CA1 P00915 6/20 0.45
CA2 P00918 6/20 0.45
CA9 Q16790 6/20 0.45
PTGER3 P43115 2/20 0.40
FKBP1A P62942 4/20 0.39
CA14 Q9ULX7 2/20 0.39
CA7 P43166 1/20 0.39
HTR3A P46098 3/20 0.38
ELF3 P78545 1/20 0.37
MED23 Q9ULK4 1/20 0.37
BTK Q06187 1/20 0.36
ADORA3 P0DMS8 1/20 0.36
ADORA2A P29274 1/20 0.36

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
SCHEMBL10147612 0.92 CA1 (0.55) CA12CA1CA2CA9PTGER3
SCHEMBL878574 0.90 CA1 (0.53) CA12CA1CA2CA9PTGER3
SCHEMBL10148185 0.84 HTRA2 (0.35)
SCHEMBL878698 0.81 ALB (0.47) CA12CA1CA2CA9
SCHEMBL878334 0.79 ESR1 (0.34) BTK
SCHEMBL860830 0.71 CA12 (0.55) CA12CA1CA2CA9CA14
SCHEMBL12185033 0.70 CA1 (0.54) CA12CA1CA2CA9PTGER3
SCHEMBL861474 0.70 CA12 (0.56) CA12CA1CA2CA9FKBP1A
SCHEMBL13955226 0.69 CA1 (0.54) CA12CA1CA2CA9PTGER3
SCHEMBL13290324 0.69 CA1 (0.54) CA12CA1CA2CA9PTGER3

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-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.