SCHEMBL439085

SCHEMBL439085

C[C@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(NC(=O)C3CCCN3)cc2)cc1)C(=O)NO

nearest known ligand 0.59

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
PFKFB2 O60825 2/20 0.40
PFKFB1 P16118 2/20 0.40
PFKFB3 Q16875 2/20 0.40
SCN3A Q9NY46 2/20 0.39
SCN9A Q15858 1/20 0.39

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
SCHEMBL13818804 1.00 PFKFB2 (0.40) PFKFB2PFKFB1PFKFB3SCN3ASCN9A
SCHEMBL439086 1.00 PFKFB2 (0.40) PFKFB2PFKFB1PFKFB3SCN3ASCN9A
SCHEMBL403972 0.97 CTSK (0.38) PFKFB2PFKFB1PFKFB3
SCHEMBL403973 0.97 CTSK (0.38) PFKFB2PFKFB1PFKFB3
SCHEMBL13818803 0.97 CTSK (0.38) PFKFB2PFKFB1PFKFB3
SCHEMBL400769 0.96 PFKFB2 (0.41) PFKFB2PFKFB1PFKFB3SCN3ASCN9A
SCHEMBL1109269 0.94
SCHEMBL1109424 0.90 SCN3A (0.47) PFKFB2PFKFB1PFKFB3SCN3ASCN9A
SCHEMBL13825558 0.90 SCN3A (0.47) PFKFB2PFKFB1PFKFB3SCN3ASCN9A
SCHEMBL10286757 0.87 SCN3A (0.44) SCN3ASCN9A

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-8153843-B2 Antibacterial agents UNIVERSITY OF WASHINGTON (US) 2012-04-10 US disclosed
US-8101640-B2 Antibacterial agents NOVARTIS VACCINES AND DIAGNOSTICS, INC. (US) 2012-01-24 US disclosed
US-20110172174-A1 Antibacterial agents NOVARTIS VACCINES AND DIAGNOSTICS INC. 2011-07-14 US disclosed
US-20100324025-A1 Antibacterial Agents UNIVERSITY OF WASHINGTON (US) 2010-12-23 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-20110172174-A1 Antibacterial agents MRPL21, SI, PGLS PFKFB2 411/4885PFKFB1 222/4885PFKFB3 457/4885
US-20100324025-A1 Antibacterial Agents MRPL21, SI, PGLS PFKFB2 411/4885PFKFB1 222/4885PFKFB3 457/4885

“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.