SCHEMBL29213265

SCHEMBL29213265

COc1cccc([C@@H](NC(CCC(C)(C)C)C(=O)O)C(F)(F)F)c1

nearest known ligand 0.56

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ MTNR1A P48039 4/20 0.45
▸ MTNR1B P49286 4/20 0.45
▸ CTSL P07711 2/20 0.42
▸ AKR1C4 P17516 1/20 0.41
▸ AKR1C3 P42330 1/20 0.41
▸ AKR1C2 P52895 1/20 0.41
▸ AKR1C1 Q04828 1/20 0.41
▸ L3MBTL1 Q9Y468 1/20 0.41
▸ GRN P28799 2/20 0.41
▸ SORT1 Q99523 2/20 0.41

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
SCHEMBL29213392 1.00 MTNR1A (0.45) MTNR1AMTNR1BCTSLAKR1C4AKR1C3
SCHEMBL29213401 1.00 MTNR1A (0.45) MTNR1AMTNR1BCTSLAKR1C4AKR1C3
SCHEMBL29213294 1.00 MTNR1A (0.45) MTNR1AMTNR1BCTSLAKR1C4AKR1C3
SCHEMBL29213492 0.85 MTNR1A (0.44) MTNR1AMTNR1BAKR1C3AKR1C2L3MBTL1
SCHEMBL29213449 0.85 MTNR1A (0.44) MTNR1AMTNR1BAKR1C3AKR1C2L3MBTL1
SCHEMBL29213259 0.85 MTNR1A (0.44) MTNR1AMTNR1BAKR1C3AKR1C2L3MBTL1
SCHEMBL29213261 0.85 MTNR1A (0.44) MTNR1AMTNR1BAKR1C3AKR1C2L3MBTL1
SCHEMBL29213263 0.85 MTNR1A (0.44) MTNR1AMTNR1BAKR1C3AKR1C2L3MBTL1
SCHEMBL30219112 0.84 CTSL (0.50) CTSLGRNSORT1
SCHEMBL30219101 0.84 CTSL (0.50) CTSLGRNSORT1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-118019533-A 2-Amino-5, 5-dimethylhexanoic acid derivatives as sortilin modulators for the treatment of central nervous system diseases 因苏森斯有限公司 2024-05-10 — — CN claimed
CN-118019533-A 2-Amino-5, 5-dimethylhexanoic acid derivatives as sortilin modulators for the treatment of central nervous system diseases 因苏森斯有限公司 2024-05-10 — — CN disclosed
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