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Sugi Predict / Compounds / SCHEMBL29201185

SCHEMBL29201185

SCHEMBL29201185

CCn1cc(CCC(CC(=O)O)c2cccc3c2CCN(C(=O)OC(C)(C)C)C3)nn1

nearest known ligand 0.55

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ NQO1 P15559 2/20 0.55
▸ KEAP1 Q14145 10/20 0.44
▸ NFE2L2 Q16236 10/20 0.44
▸ SCN9A Q15858 1/20 0.39
▸ UCHL1 P09936 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.38
▸ KDM1A O60341 3/20 0.38
▸ ESR2 Q92731 1/20 0.36

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
SCHEMBL29644414 0.91 NQO1 (0.46) NQO1KEAP1NFE2L2SCN9AUCHL1
SCHEMBL28739042 0.91 NQO1 (0.46) NQO1KEAP1NFE2L2SCN9AUCHL1
SCHEMBL28739089 0.84 KEAP1 (0.45) NQO1KEAP1NFE2L2
SCHEMBL29644375 0.84 KEAP1 (0.45) NQO1KEAP1NFE2L2
SCHEMBL28738989 0.83 NQO1 (0.41) NQO1SCN9AUCHL1ALDH1A1KDM1A
SCHEMBL28739021 0.83 SCN9A (0.38) NQO1SCN9AUCHL1ESR2
SCHEMBL29644385 0.83 SCN9A (0.38) NQO1SCN9AUCHL1ESR2
SCHEMBL25302754 0.82 UCHL1 (0.46) SCN9AUCHL1ESR2
SCHEMBL31057323 0.82 UCHL1 (0.46) SCN9AUCHL1ESR2
SCHEMBL25258439 0.82 UCHL1 (0.46) SCN9AUCHL1ESR2

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
CN-114507181-B Propionic acid compound containing 5-substituted tetrahydroisoquinoline, pharmaceutical composition and application thereof 中国医学科学院药物研究所 2024-03-26 — — CN disclosed