SCHEMBL860837

SCHEMBL860837

COc1ccc2c(c1)c(CC(=O)NCCN1CCN(C(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 12/20 0.50
CA12 O43570 2/20 0.49
CA4 P22748 2/20 0.49
CA9 Q16790 2/20 0.49
PTGS1 P23219 2/20 0.49
HRH4 Q9H3N8 1/20 0.49
TRPV1 Q8NER1 1/20 0.49
LMNA P02545 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
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

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
SCHEMBL861487 0.93 PTGS2 (0.51) PTGS2CA12CA4CA9PTGS1
SCHEMBL860839 0.91 CNR2 (0.56) PTGS2PTGS1LMNANPSR1
SCHEMBL861480 0.89 PTGS2 (0.56) PTGS2CA12CA4CA9PTGS1
SCHEMBL14728180 0.86 PTGS2 (0.48) PTGS2PTGS1HRH4
SCHEMBL861064 0.85 PTGS2 (0.57) PTGS2CA12CA4CA9PTGS1
SCHEMBL16181473 0.85 PTGS2 (0.53) PTGS2CA12CA4CA9PTGS1
SCHEMBL860836 0.84 PTGS2 (0.58) PTGS2CA12CA4CA9PTGS1
SCHEMBL14728188 0.84 PTGS2 (0.46) PTGS2PTGS1LMNANPSR1
SCHEMBL861702 0.83 CA12 (0.53) PTGS2CA12CA4CA9PTGS1
SCHEMBL14731425 0.83 PTGS2 (0.54) PTGS2CA12CA4CA9PTGS1

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-8143302-B2 Methods and compositions for diagnostic and therapeutic targeting of COX-2 VANDERBILT UNIVERSITY (US) 2012-03-27 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
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 PTGS2 1/4885CA12 77/4885CA4 1019/4885

“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.