SCHEMBL23845804

SCHEMBL23845804

CCSC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MMP13 P45452 1/20 0.36
AAK1 Q2M2I8 2/20 0.33
CYP1A2 P05177 1/20 0.31
CYP2C9 P11712 1/20 0.31
CYP2C19 P33261 1/20 0.31
HTT P42858 1/20 0.31
MEN1 O00255 1/20 0.30
GAA P10253 1/20 0.30
KMT2A Q03164 1/20 0.30
PPARG P37231 1/20 0.30
PPARA Q07869 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
SCHEMBL17870482 0.85 MMP13 (0.33) MMP13AAK1
SCHEMBL21134739 0.85 MMP13 (0.38) MMP13AAK1MEN1GAAKMT2A
SCHEMBL13707766 0.85 MMP13 (0.38) MMP13AAK1MEN1GAAKMT2A
SCHEMBL15845207 0.85 MMP13 (0.38) MMP13AAK1MEN1GAAKMT2A
SCHEMBL15845208 0.85 MMP13 (0.38) MMP13AAK1MEN1GAAKMT2A
SCHEMBL21153269 0.85 MMP13 (0.38) MMP13AAK1MEN1GAAKMT2A
SCHEMBL953166 0.82 MMP13 (0.39) MMP13AAK1MEN1GAAKMT2A
SCHEMBL1162878 0.82 MMP13 (0.39) MMP13AAK1MEN1GAAKMT2A
SCHEMBL1273585 0.82 MMP13 (0.39) MMP13AAK1MEN1GAAKMT2A
SCHEMBL7253134 0.81

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-20210292340-A1 CELL NECROSIS INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY, CHINESE ACADEMY OF SCIENCES (CN) 2021-09-23 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 (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-20210292340-A1 CELL NECROSIS INHIBITOR, PREPARATION METHOD THEREFOR AND USE THEREOF LITAF, RIPK1, RIPK2 MMP13 1046/4885AAK1 957/4885CYP1A2 4760/4885

“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.