SCHEMBL22891791

SCHEMBL22891791

Cc1ccc(C)c(N(COC(=O)C(C)(C)C)[S+]([O-])c2cccc(C(=O)OCOC(=O)C(C)(C)C)c2)c1

nearest known ligand 0.34

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 2/20 0.34
ADRB1 P08588 2/20 0.34
ADRB3 P13945 2/20 0.34
HTR7 P34969 1/20 0.33
CYP2C9 P11712 1/20 0.32
L3MBTL1 Q9Y468 2/20 0.32
RXRA P19793 1/20 0.32
RAB9A P51151 2/20 0.32
NPC1 O15118 1/20 0.31
ALDH1A1 P00352 1/20 0.31
MAPT P10636 1/20 0.30
MAPK1 P28482 1/20 0.30
TDP1 Q9NUW8 1/20 0.30
MEP1B Q16820 1/20 0.30

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
SCHEMBL19354448 0.75 ADRB2 (0.53) ADRB2ADRB1ADRB3L3MBTL1RAB9A
SCHEMBL22891783 0.71 TAS2R14 (0.40) HTR7RAB9ANPC1ALDH1A1
SCHEMBL19321862 0.69 HTR7 (0.49) HTR7L3MBTL1RXRARAB9ANPC1
SCHEMBL22891790 0.67 HTT (0.44) RAB9AALDH1A1MAPT
SCHEMBL29670040 0.67 HTT (0.44) RAB9AALDH1A1MAPT
SCHEMBL16785739 0.67 RAB9A (0.49) ADRB2ADRB1ADRB3HTR7CYP2C9
SCHEMBL7433225 0.67 ADRB2 (0.54) ADRB2ADRB1ADRB3HTR7RXRA
SCHEMBL18862636 0.66 MAPK1 (0.55) ADRB2ADRB1ADRB3L3MBTL1RXRA
SCHEMBL822797 0.65 NPC1 (0.57) ADRB2ADRB1ADRB3L3MBTL1RAB9A
SCHEMBL19317285 0.63 HTR7 (0.49) HTR7RXRARAB9ANPC1ALDH1A1

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
WO-2021007474-A1 PHENYL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF, AND THEIR THERAPEUTIC APPLICATIONS CURA THERAPEUTICS, LLC (US) 2021-01-14 WO disclosed