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Compound Detail

CHEMBL4088750

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Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCCC4)c3)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088750
Phase Preclinical
Structure Type MOL
InChI Key STVUVRPBWJFLAW-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.26
ALogP
6
HBA
4
HBD
116.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O4S
MW 458.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

EC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.51 6.51 309.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 309.0 nM 6.51 Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO... 28355078

Literature References

PubMed DOI Target Context # Activities
28355078 10.1021/acs.jmedchem.6b01197 Alpha-1A adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 Beta-3 adrenergic receptor 2
28355078 10.1021/acs.jmedchem.6b01197 Unchecked 1

Data from ChEMBL 36 via Core Engine