SCHEMBL6539825

SCHEMBL6539825

O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)Nc1cccc(C(=O)O)c1.[NaH]

nearest known ligand 0.98

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ADRB3 P13945 16/20 0.98
ADRB1 P08588 14/20 0.98
NPC1 O15118 3/20 0.59
RAB9A P51151 3/20 0.59
MEN1 O00255 1/20 0.59
POLB P06746 1/20 0.59
KMT2A Q03164 1/20 0.59
MITF O75030 2/20 0.51
PAX8 Q06710 1/20 0.51
SMN1; SMN2 Q16637 1/20 0.51
ADRB2 P07550 1/20 0.47
NR1H4 Q96RI1 1/20 0.44

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
SCHEMBL7531125 0.92 ADRB3 (0.86) ADRB3ADRB1NPC1RAB9AMEN1
SCHEMBL6539152 0.91 ADRB3 (0.85) ADRB3ADRB1NPC1RAB9AMEN1
SCHEMBL6538626 0.91 ADRB3 (1.00) ADRB3ADRB1ADRB2
Hydrochloric Acid SCHEMBL6538594 0.90 ADRB3 (0.98) ADRB3ADRB1ADRB2
Trifluoroacetic Acid SCHEMBL6538586 0.89 ADRB3 (0.81) ADRB3ADRB1NPC1RAB9AMEN1
SCHEMBL6538836 0.89 ADRB3 (0.81) ADRB3ADRB1NPC1RAB9AMEN1
SCHEMBL6538752 0.88 ADRB3 (0.83) ADRB3ADRB1NPC1RAB9AMEN1
SCHEMBL6539731 0.88 ADRB3 (1.00) ADRB3ADRB1NPC1RAB9AMEN1
Trifluoroacetic Acid SCHEMBL6539079 0.87 ADRB3 (0.77) ADRB3ADRB1NPC1RAB9AMEN1
SCHEMBL7531078 0.86 ADRB3 (0.80) ADRB3ADRB1NPC1RAB9AMEN1

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
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
WO-2002024635-A2 AMINOALCOHOL DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2002-03-28 WO disclosed