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Sugi Predict / Compounds / SCHEMBL8045753

SCHEMBL8045753

SCHEMBL8045753

COC(=O)c1c2c(c([C](c3c4c(c(C(=O)OC)c5c3OC(C)(C)O5)OC(C)(C)O4)c3c4c(c(C(=O)OC)c5c3SC(C)(C)S5)SC(C)(C)S4)c3c1OC(C)(C)O3)OC(C)(C)O2

nearest known ligand 0.33

Predicted protein targets (top 1)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.33

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
SCHEMBL8930693 0.86 ALDH1A1 (0.38) ALDH1A1
SCHEMBL8930727 0.71 ALDH1A1 (0.35) ALDH1A1
SCHEMBL8930719 0.70 ALDH1A1 (0.34) ALDH1A1
SCHEMBL8053655 0.70 ALDH1A1 (0.34) ALDH1A1
SCHEMBL9274877 0.69 ALDH1A1 (0.33) ALDH1A1
SCHEMBL7515278 0.69 HPGD (0.33) ALDH1A1
SCHEMBL8045615 0.68 CA12 (0.37) ALDH1A1
SCHEMBL7514564 0.68 TSHR (0.45) ALDH1A1
SCHEMBL29462115 0.67 FABP3 (0.30) —
SCHEMBL8930643 0.64 TSHR (0.36) ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0832054-B1 HETEROCYCLIC METHYL FREE RADICALS AS IMAGE ENHANCING AGENTS NYCOMED IMAGING AS (NO) 2000-12-27 — — EP disclosed
US-6063360-A USEFUL AS CONTRAST AGENT FOR OVERHAUSER MAGNETIC RESONACE IMAGING NYCOMED IMAGING A/S (NO) 2000-05-16 — — US disclosed
WO-1996039367-A1 HETEROCYCLIC METHYL FREE RADICALS AS IMAGE ENHANCING AGENTS NYCOMED IMAGING A/S (NO) 1996-12-12 — — WO disclosed
US-5530140-A Free radicals NYCOMED IMAGING AS (NO) 1996-06-25 — — US disclosed