SCHEMBL20570872

SCHEMBL20570872

COc1c(I)cc(C=O)cc1C(=O)OC(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 1/20 0.36
MTNR1B P49286 1/20 0.36
MCL1 Q07820 1/20 0.36
TPMT P51580 1/20 0.35
APP P05067 2/20 0.34
ALDH1A1 P00352 5/20 0.33
POLB P06746 2/20 0.33
ABCG2 Q9UNQ0 1/20 0.32
NFKB1 P19838 1/20 0.32
NFKB2 Q00653 1/20 0.32
RELA Q04206 1/20 0.32
MAPK1 P28482 1/20 0.32
KDM4E B2RXH2 1/20 0.31
AOX1 Q06278 1/20 0.30
TRIM24 O15164 1/20 0.30
HPGD P15428 1/20 0.30
ALDH5A1 P51649 1/20 0.30
ABAT P80404 1/20 0.30
TDP1 Q9NUW8 1/20 0.30
TRIM33 Q9UPN9 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
SCHEMBL20569738 0.79 TPMT (0.36) MTNR1AMTNR1BTPMTALDH1A1POLB
SCHEMBL27426725 0.76 ELANE (0.39) MTNR1AMTNR1BMCL1
SCHEMBL2593503 0.76 MCL1 (0.50) MCL1TPMTAPPALDH1A1ABCG2
SCHEMBL5472079 0.75 ALDH1A1 (0.44) APPALDH1A1POLBNFKB1NFKB2
SCHEMBL27426726 0.75 ALDH1A1 (0.40) MTNR1AMTNR1BAPPALDH1A1POLB
SCHEMBL30394977 0.75 ALDH1A1 (0.54) ALDH1A1POLBABCG2KDM4EAOX1
SCHEMBL6504372 0.75 ALDH1A1 (0.54) ALDH1A1POLBABCG2KDM4EAOX1
SCHEMBL31664478 0.73 POLB (0.37) MTNR1AMTNR1BALDH1A1POLBNFKB1
SCHEMBL18605959 0.73 POLB (0.37) MTNR1AMTNR1BALDH1A1POLBNFKB1
SCHEMBL26102097 0.72 ALDH1A1 (0.36) ALDH1A1POLBHPGD

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-11267826-B2 Penicillin-binding protein inhibitors VenatoRx Pharmaceuticals, Inc. (US) 2022-03-08 US disclosed
EP-3630783-A1 PENICILLIN-BINDING PROTEIN INHIBITORS Venatorx Pharmaceuticals, Inc. (US) 2020-04-08 EP disclosed
US-20200102331-A1 PENICILLIN-BINDING PROTEIN INHIBITORS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2020-04-02 US disclosed
US-20200102331-A1 PENICILLIN-BINDING PROTEIN INHIBITORS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2020-04-02 US disclosed
WO-2018218154-A1 PENICILLIN-BINDING PROTEIN INHIBITORS VenatoRx Pharmaceuticals, Inc. (US) 2018-11-29 WO 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-11267826-B2 Penicillin-binding protein inhibitors PEPD, BPGM, EBPL MTNR1A 4139/4885MTNR1B 3282/4885MCL1 4382/4885
US-20200102331-A1 PENICILLIN-BINDING PROTEIN INHIBITORS PEPD, BPGM, EBPL MTNR1A 4139/4885MTNR1B 3282/4885MCL1 4382/4885

“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.