SCHEMBL21787638

SCHEMBL21787638

COC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(I)cc1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTSS P25774 1/20 0.47
CTSK P43235 1/20 0.47
S1PR3 Q99500 2/20 0.40
SLC6A3 Q01959 1/20 0.39
KLK5 Q9Y337 2/20 0.38
TRPA1 O75762 1/20 0.37
MAPT P10636 1/20 0.37
ACACB O00763 1/20 0.36
CA12 O43570 1/20 0.36
CA14 Q9ULX7 1/20 0.36
ATM Q13315 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
CA7 P43166 1/20 0.36
PDE2A O00408 1/20 0.35
GPR88 Q9GZN0 1/20 0.35

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
SCHEMBL27189269 1.00 CTSS (0.47) CTSSCTSKS1PR3SLC6A3KLK5
SCHEMBL2582580 0.87 CTSS (0.48) CTSSCTSKS1PR3KLK5TRPA1
SCHEMBL14254331 0.87 CTSS (0.48) CTSSCTSKS1PR3KLK5TRPA1
SCHEMBL1554126 0.87 CTSS (0.48) CTSSCTSKS1PR3KLK5TRPA1
SCHEMBL1554122 0.87 CTSS (0.48) CTSSCTSKS1PR3KLK5TRPA1
SCHEMBL3503830 0.85 CTSS (0.47) CTSSCTSKS1PR3MAPT
SCHEMBL1525552 0.85 S1PR3 (0.52) CTSSCTSKS1PR3TRPA1MAPT
SCHEMBL2426585 0.85 NPSR1 (0.50) CTSSCTSKS1PR3MAPTACACB
SCHEMBL17723343 0.85 CTSS (0.47) CTSSCTSKS1PR3KLK5MAPT
SCHEMBL13808330 0.85 NPSR1 (0.50) CTSSCTSKS1PR3MAPTACACB

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 5 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230330065-A1 RelA Inhibitors for Biofilm Disruption DREXEL UNIVERSITY (US) 2023-10-19 US disclosed
US-20230330065-A1 RelA Inhibitors for Biofilm Disruption DREXEL UNIVERSITY (US) 2023-10-19 US disclosed
US-11666555-B2 RelA inhibitors for biofilm disruption DREXEL UNIVERSITY (US) 2023-06-06 US disclosed
US-11666555-B2 RelA inhibitors for biofilm disruption DREXEL UNIVERSITY (US) 2023-06-06 US disclosed
US-20200069647-A1 RelA Inhibitors for Biofilm Disruption DREXEL UNIVERSITY (US) 2020-03-05 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 (3 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-11666555-B2 RelA inhibitors for biofilm disruption RELA, NFKBIA, NFKB1 CTSS 1269/4885CTSK 1207/4885S1PR3 4639/4885
US-20230330065-A1 RelA Inhibitors for Biofilm Disruption RELA, NFKBIA, NFKB1 CTSS 1269/4885CTSK 1207/4885S1PR3 4639/4885
US-20200069647-A1 RelA Inhibitors for Biofilm Disruption RELA, NFKBIA, NFKB1 CTSS 1269/4885CTSK 1207/4885S1PR3 4639/4885

“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.