Sugi Predict

Sugi Predict / Compounds / SCHEMBL5713413

SCHEMBL5713413

SCHEMBL5713413

CC(c1cc(CI)ccc1C(=O)O)[Si](C)(C)C

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.35
▸ ACE2 Q9BYF1 2/20 0.34
▸ PPARA Q07869 2/20 0.33
▸ KLKB1 P03952 1/20 0.33
▸ CTSB P07858 1/20 0.33
▸ MMP9 P14780 1/20 0.33
▸ DNMT1 P26358 1/20 0.33
▸ DNMT3B Q9UBC3 1/20 0.33
▸ DNMT3L Q9UJW3 1/20 0.33
▸ DNMT3A Q9Y6K1 1/20 0.33
▸ DHODH Q02127 1/20 0.33
▸ RAB9A P51151 2/20 0.33
▸ AKR1C2 P52895 1/20 0.33
▸ AKR1C1 Q04828 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ CDC25B P30305 1/20 0.33
▸ CASP6 P55212 1/20 0.33
▸ RCE1 Q9Y256 1/20 0.33
▸ GRIN2D O15399 1/20 0.32
▸ GRIN2A Q12879 1/20 0.32

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
SCHEMBL6236448 0.78 CA12 (0.48) ALDH1A1ACE2POLBTDP1
SCHEMBL17187941 0.76 KDM4E (0.43) ALDH1A1DHODHGRIN2AGRIN2BGRIN2C
SCHEMBL7675649 0.72 MAOB (0.54) ALDH1A1SMN1; SMN2
SCHEMBL7025446 0.72 NR1H4 (0.50) ALDH1A1PPARAKLKB1CTSBMMP9
SCHEMBL6409998 0.72 KDM4E (0.56) ALDH1A1CFDPOLBTDP1KDM4E
SCHEMBL5713415 0.70 PPARA (0.36) ALDH1A1PPARAKLKB1CTSBMMP9
SCHEMBL17049075 0.70 EPHX2 (0.47) ALDH1A1KLKB1CTSBMMP9DNMT1
SCHEMBL2226926 0.70 PPARA (0.56) ALDH1A1PPARAKLKB1CTSBMMP9
SCHEMBL28615500 0.70 KLKB1 (0.41) ALDH1A1PPARAKLKB1CTSBMMP9
SCHEMBL27496275 0.68 TSHR (0.57) ALDH1A1KLKB1CTSBMMP9DNMT1

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
EP-1368381-B1 2-ALKYLATED-CYCLODEXTRIN DERIVATIVES: REVERSAL AGENTS FOR DRUG-INDUCED NEUROMUSCULAR BLOCK AKZO NOBEL NV (NL) 2006-05-03 — — EP disclosed
US-7026304-B2 2-alkylated-cyclodextrin derivatives: reversal agents for drug-induced neuromuscular block AKZO NOBEL N.V. (NL) 2006-04-11 — — US disclosed
US-20040106575-A1 2-Alkylated-cyclodextrin derivatives: reversal agents for drug-induced neuromuscular block MERCK SHARP & DOHME B.V. (NL) 2004-06-03 — — US disclosed
EP-1368381-A1 2-ALKYLATED-CYCLODEXTRIN DERIVATIVES: REVERSAL AGENTS FOR DRUG-INDUCED NEUROMUSCULAR BLOCK Akzo Nobel N.V. (NL) 2003-12-10 — — EP disclosed
WO-2002064635-A1 2-ALKYLATED-CYCLODEXTRIN DERIVATIVES: REVERSAL AGENTS FOR DRUG-INDUCED NEUROMUSCULAR BLOCK AKZO NOBEL N.V. (NL) 2002-08-22 — — 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 (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-20040106575-A1 2-Alkylated-cyclodextrin derivatives: reversal agents for drug-induced neuromuscular block SCN1B, SCN2B, CHRNB1 ALDH1A1 3591/4885ACE2 2926/4885PPARA 4691/4885

“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.