SCHEMBL6539352

SCHEMBL6539352

CC(C)(C)OC(=O)N(C[C@H](O)COc1ccccc1)[C@H](CO)Cc1ccc(NC(=O)Nc2cccc(C(=O)O)c2)cc1

nearest known ligand 0.62

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADRB1 P08588 13/20 0.62
ADRB3 P13945 13/20 0.62
NPC1 O15118 3/20 0.52
RAB9A P51151 3/20 0.52
MEN1 O00255 1/20 0.52
POLB P06746 1/20 0.52
KMT2A Q03164 1/20 0.52
BACE1 P56817 1/20 0.48
MITF O75030 2/20 0.46
PAX8 Q06710 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
ADRB2 P07550 1/20 0.42
NR1H4 Q96RI1 2/20 0.41
HIF1A Q16665 1/20 0.39

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
SCHEMBL6539522 0.94 ADRB1 (0.52) ADRB1ADRB3NPC1RAB9AMEN1
SCHEMBL6540414 0.93 ADRB1 (0.53) ADRB1ADRB3NPC1RAB9AMEN1
SCHEMBL6539067 0.85 ADRB1 (0.49) ADRB1ADRB3BACE1ADRB2
SCHEMBL6538469 0.83 MEN1 (0.47) ADRB1ADRB3NPC1RAB9AMEN1
SCHEMBL6539299 0.83 ADRB3 (0.57) ADRB1ADRB3NPC1RAB9AMEN1
SCHEMBL6539288 0.82 ADRB1 (0.44) ADRB1ADRB3MEN1KMT2ABACE1
SCHEMBL6538657 0.81 ADRB1 (0.55) ADRB1ADRB3NPC1RAB9AMEN1
SCHEMBL6538543 0.81 BACE1 (0.43) ADRB1ADRB3POLBBACE1
SCHEMBL6540224 0.81 BACE1 (0.43) ADRB1ADRB3POLBBACE1
SCHEMBL6540426 0.80 BACE1 (0.42) ADRB1ADRB3BACE1ADRB2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6826033-B2 BETA 3 ADRENERGIC RECEPTOR AGONISTS; TREATMENT OF POLLAKIURIA, URINARY INCONTINENCE, OBESITY OR DIABETES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2004-11-30 US disclosed
US-20040037022-A1 Aminoalcohol derivatives ASTELLAS PHARMA INC. (JP) 2004-02-26 US disclosed
WO-2002024635-A2 AMINOALCOHOL DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2002-03-28 WO disclosed