SCHEMBL7561806

SCHEMBL7561806

CC#CCC(CC#CC)(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(N2CCC(NC[C@@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1

nearest known ligand 0.62

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ADRB3 P13945 20/20 0.62
ADRB1 P08588 13/20 0.62
ADRB2 P07550 15/20 0.61
ADRA2A P08913 1/20 0.53
ADRA2B P18089 1/20 0.53
ADRA2C P18825 1/20 0.53
ADRA1D P25100 1/20 0.53
ADRA1A P35348 1/20 0.53
ADRA1B P35368 1/20 0.53

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
SCHEMBL6801196 1.00 ADRB3 (0.62) ADRB3ADRB1ADRB2ADRA2AADRA2B
SCHEMBL7119535 0.91 ADRB3 (0.69) ADRB3ADRB1ADRB2ADRA2AADRA2B
SCHEMBL6797866 0.91 ADRB3 (0.69) ADRB3ADRB1ADRB2ADRA2AADRA2B
Methane SCHEMBL7561825 0.86 ADRB3 (0.44) ADRB3ADRB1ADRB2
SCHEMBL7117954 0.82 ADRB3 (0.66) ADRB3ADRB1ADRB2ADRA2AADRA2B
SCHEMBL7538705 0.82 ADRB3 (0.66) ADRB3ADRB1ADRB2ADRA2AADRA2B
SCHEMBL6802958 0.81 ADRB3 (0.67) ADRB3ADRB1ADRB2ADRA2AADRA2B
SCHEMBL6802964 0.81 ADRB3 (0.67) ADRB3ADRB1ADRB2ADRA2AADRA2B
SCHEMBL6800160 0.80 ADRB3 (0.65) ADRB3ADRB1ADRB2ADRA2AADRA2B
SCHEMBL6800153 0.80 ADRB3 (0.65) ADRB3ADRB1ADRB2ADRA2AADRA2B

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-2002006274-A1 N-(4-SULFONYLARYL)CYCLYLAMINE-2-HYDROXYETHYLAMINES AS BETA-3 ADRENERGIC RECEPTOR AGONISTS WYETH (US) 2002-01-24 WO disclosed