SCHEMBL23898003

SCHEMBL23898003

C[C@@H](O)[C@@H](O)[C@H](COSc1ccccc1)NC(=O)OC(C)(C)C

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ KLK5 Q9Y337 2/20 0.43
▸ MMP13 P45452 1/20 0.41
▸ CA1 P00915 2/20 0.41
▸ CA2 P00918 2/20 0.41
▸ CA7 P43166 2/20 0.41
▸ PPARA Q07869 5/20 0.41
▸ PPARG P37231 4/20 0.41
▸ CTSS P25774 3/20 0.40
▸ CTSK P43235 2/20 0.40
▸ CYP2D6 P10635 1/20 0.40
▸ ATM Q13315 1/20 0.40
▸ CA4 P22748 1/20 0.40
▸ CA9 Q16790 1/20 0.40
▸ PPARD Q03181 2/20 0.39
▸ CTSL P07711 1/20 0.39
▸ CTSB P07858 1/20 0.39
▸ APP P05067 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
SCHEMBL19442943 0.78 KLK5 (0.44) KLK5MMP13CA1CA2CA7
SCHEMBL20830105 0.77 PPARA (0.42) KLK5CA1CA2CA7PPARA
SCHEMBL27796636 0.73 KLK5 (0.63) KLK5CTSSCTSKATMCTSL
SCHEMBL27486450 0.73 KLK5 (0.63) KLK5CTSSCTSKATMCTSL
SCHEMBL27502332 0.73 KLK5 (0.63) KLK5CTSSCTSKATMCTSL
SCHEMBL8486327 0.73 KLK5 (0.63) KLK5CTSSCTSKATMCTSL
SCHEMBL6577028 0.73 KLK5 (0.47) KLK5MMP13CA1CA2CA7
SCHEMBL15866036 0.72 PPARA (0.48) KLK5MMP13CA1CA2CA7
SCHEMBL25467761 0.72 PPARA (0.63) KLK5CA1PPARAPPARGCTSS
SCHEMBL15948853 0.72 CA1 (0.56) KLK5CA1CA2CA7CTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210308168-A1 4'-HALOGEN CONTAINING NUCLEOTIDE AND NUCLEOSIDE THERAPEUTIC COMPOSITIONS AND USES RELATED THERETO NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2021-10-07 — — 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-20210308168-A1 4'-HALOGEN CONTAINING NUCLEOTIDE AND NUCLEOSIDE THERAPEUTIC COMPOSITIONS AND USES RELATED THERETO PNP, PRPF4, HPRT1 KLK5 2459/4885MMP13 4473/4885CA1 4042/4885

“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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