SCHEMBL878167

SCHEMBL878167

COC1=CC2C(CC(=O)NCCCCNC(=O)CCCCCNC(=O)c3ccc(C=O)c(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c3)=C(C)N(COc3ccc(Cl)cc3)C2C=C1

nearest known ligand 0.33

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 3/20 0.32
HDAC1 Q13547 3/20 0.32
HDAC8 Q9BY41 3/20 0.32
HDAC6 Q9UBN7 3/20 0.32
PTGS2 P35354 1/20 0.32
HDAC2 Q92769 1/20 0.32
HTR3A P46098 1/20 0.31
FTO Q9C0B1 1/20 0.30
CA12 O43570 1/20 0.30
CA4 P22748 1/20 0.30
CA9 Q16790 1/20 0.30

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
SCHEMBL10148185 0.80 HTRA2 (0.35)
SCHEMBL878698 0.80 ALB (0.47) CA12CA9
SCHEMBL860883 0.73 PTGS2 (0.56) HDAC3HDAC1HDAC8HDAC6PTGS2
SCHEMBL878550 0.72 CA12 (0.45) HTR3ACA12CA9
SCHEMBL10147620 0.71 P2RY6 (0.41) HTR3ACA12CA9
SCHEMBL860833 0.70 PTGS2 (0.54) HDAC3HDAC1HDAC8HDAC6PTGS2
SCHEMBL10148191 0.69 SLC6A4 (0.48)
SCHEMBL10147612 0.69 CA1 (0.55) HTR3ACA12CA9
SCHEMBL877402 0.67 FTO (0.44) HDAC3HDAC1HDAC8HDAC6PTGS2
SCHEMBL21892686 0.67 FTO (0.49) HTR3AFTO

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 HDAC3 2560/4885HDAC1 3243/4885HDAC8 3728/4885

“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.