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Compound Detail

CHEMBL1083995

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COc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1083995
Phase Preclinical
Structure Type MOL
InChI Key OTPXFDNEIWKIRR-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.37
ALogP
8
HBA
2
HBD
79.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O3S
MW 490.63
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

Ki 4 meas. best 6.42
EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.92 6.92 120.0 2
Beta-3 adrenergic receptor
CHEMBL246
 Ki 6.42 6.38 378.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.16 6.16 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 120.0 nM 6.92 Agonist activity at human adrenergic beta3 receptor expressed in CHOK1 cells ass... 20434333
Beta-3 adrenergic receptor EC50 = 120.0 nM 6.92 Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO... 20833036
Beta-3 adrenergic receptor Ki = 378.0 nM 6.42 Displacement of [125I]cyanopindolol from human adrenergic beta3 receptor express... 20434333
Beta-3 adrenergic receptor Ki = 460.0 nM 6.34 Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expres... 20833036
Beta-2 adrenergic receptor Ki = 700.0 nM 6.16 Displacement of [125I]cyanopindolol from human adrenergic beta2 receptor express... 20434333
Beta-2 adrenergic receptor Ki = 700.0 nM 6.16 Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expres... 20833036

Literature References

PubMed DOI Target Context # Activities
20833036 10.1016/j.bmcl.2010.08.039 Beta-3 adrenergic receptor 4
20434333 10.1016/j.bmcl.2010.04.009 Beta-3 adrenergic receptor 3
20434333 10.1016/j.bmcl.2010.04.009 Beta-1 adrenergic receptor 2
20434333 10.1016/j.bmcl.2010.04.009 Beta-2 adrenergic receptor 1
20833036 10.1016/j.bmcl.2010.08.039 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine