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.

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