SCHEMBL860836

SCHEMBL860836

COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCCCCNC(=O)c1ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c1)c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.58

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 10/20 0.58
HDAC3 O15379 3/20 0.58
HDAC1 Q13547 3/20 0.58
HDAC8 Q9BY41 3/20 0.58
HDAC6 Q9UBN7 3/20 0.58
HDAC2 Q92769 1/20 0.58
PTGS1 P23219 2/20 0.54
HRH4 Q9H3N8 1/20 0.53
CA12 O43570 2/20 0.50
CA4 P22748 2/20 0.50
CA9 Q16790 2/20 0.50
FOLH1 Q04609 1/20 0.50
SLC5A2 P31639 1/20 0.50
APP P05067 1/20 0.49
BCHE P06276 1/20 0.49
ACHE P22303 1/20 0.49

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
SCHEMBL861064 0.97 PTGS2 (0.57) PTGS2HDAC3HDAC1HDAC8HDAC6
SCHEMBL861480 0.93 PTGS2 (0.56) PTGS2HDAC3HDAC1HDAC8HDAC6
SCHEMBL14731425 0.90 PTGS2 (0.54) PTGS2HDAC3HDAC1HDAC8HDAC6
SCHEMBL861487 0.89 PTGS2 (0.51) PTGS2HDAC3HDAC1HDAC8HDAC6
SCHEMBL861474 0.89 CA12 (0.56) PTGS2HDAC3HDAC1HDAC8HDAC6
SCHEMBL878470 0.88 PTGS2 (0.55) PTGS2HDAC3HDAC1HDAC8HDAC6
SCHEMBL860830 0.87 CA12 (0.55) PTGS2PTGS1HRH4CA12CA4
SCHEMBL13290390 0.87 FOLH1 (0.47) PTGS2PTGS1FOLH1SLC5A2
SCHEMBL860840 0.86 ALB (0.52) HDAC3HDAC1HDAC8HDAC6FOLH1
SCHEMBL861702 0.86 CA12 (0.53) PTGS2PTGS1HRH4CA12CA4

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 4 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

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

For each of this compound's patents that has machine-readable text (2 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 PTGS2 1/4885HDAC3 2560/4885HDAC1 3243/4885
US-20130052138-A1 METHODS AND COMPOSITIONS FOR DIAGNOSTIC AND THERAPEUTIC TARGETING OF COX-2 PTGS2, PTGES2, PTGER2 PTGS2 1/4885HDAC3 2560/4885HDAC1 3243/4885

“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.