SCHEMBL29213263

SCHEMBL29213263

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

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ MTNR1A P48039 5/20 0.44
▸ MTNR1B P49286 5/20 0.44
▸ CASR P41180 1/20 0.42
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ GRN P28799 1/20 0.40
▸ SORT1 Q99523 1/20 0.40
▸ TDP1 Q9NUW8 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ LMNA P02545 1/20 0.38
▸ CYP3A4 P08684 1/20 0.38
▸ MAPT P10636 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ AOC3 Q16853 1/20 0.38
▸ AKR1C3 P42330 1/20 0.38
▸ AKR1C2 P52895 1/20 0.38

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
SCHEMBL29213259 1.00 MTNR1A (0.44) MTNR1AMTNR1BCASRL3MBTL1GRN
SCHEMBL29213261 1.00 MTNR1A (0.44) MTNR1AMTNR1BCASRL3MBTL1GRN
SCHEMBL29213449 1.00 MTNR1A (0.44) MTNR1AMTNR1BCASRL3MBTL1GRN
SCHEMBL29213492 1.00 MTNR1A (0.44) MTNR1AMTNR1BCASRL3MBTL1GRN
SCHEMBL29213401 0.85 MTNR1A (0.45) MTNR1AMTNR1BL3MBTL1GRNSORT1
SCHEMBL29213392 0.85 MTNR1A (0.45) MTNR1AMTNR1BL3MBTL1GRNSORT1
SCHEMBL29213265 0.85 MTNR1A (0.45) MTNR1AMTNR1BL3MBTL1GRNSORT1
SCHEMBL29213294 0.85 MTNR1A (0.45) MTNR1AMTNR1BL3MBTL1GRNSORT1
SCHEMBL30219068 0.84 RIPK1 (0.46) GRNSORT1CYP2C9
SCHEMBL30219104 0.84 RIPK1 (0.46) GRNSORT1CYP2C9

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
Send feedback