SCHEMBL878698

SCHEMBL878698

COC1=CC2C(CC(=O)NCCCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)=C(C)N(COc3ccc(Cl)cc3)C2C=C1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALB P02768 2/20 0.47
FOLH1 Q04609 1/20 0.46
SLC5A2 P31639 2/20 0.46
ESR1 P03372 1/20 0.46
AVPR2 P30518 1/20 0.46
OXTR P30559 1/20 0.46
AVPR1A P37288 1/20 0.46
HTRA2 O43464 5/20 0.43
HTRA1 Q92743 5/20 0.43
CA12 O43570 1/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA9 Q16790 1/20 0.41

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 0.88 CA1 (0.55) CA12CA1CA2CA9
SCHEMBL878574 0.86 CA1 (0.53) CA12CA1CA2CA9
SCHEMBL10148185 0.85 HTRA2 (0.35) ALBSLC5A2ESR1AVPR2OXTR
SCHEMBL878550 0.81 CA12 (0.45) CA12CA1CA2CA9
SCHEMBL878167 0.80 HDAC3 (0.32) CA12CA9
SCHEMBL860836 0.80 PTGS2 (0.58) FOLH1SLC5A2CA12CA9
SCHEMBL878334 0.77 ESR1 (0.34) ALBSLC5A2ESR1
SCHEMBL861064 0.77 PTGS2 (0.57) CA12CA9
SCHEMBL13290390 0.74 FOLH1 (0.47) ALBFOLH1SLC5A2ESR1AVPR2
SCHEMBL10148191 0.73 SLC6A4 (0.48) AVPR2

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 ALB 1282/4885FOLH1 35/4885SLC5A2 1862/4885

“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.