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Compound Detail

CHEMBL161950

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O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)c4cccnc4)CC3)cc2)S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161950
Phase Preclinical
Structure Type MOL
InChI Key AWMGTFQYJPFJJO-XJDOXCRVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.27
ALogP
7
HBA
3
HBD
94.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O3S
MW 426.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.77

Activity Summary

EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 900.0 nM 6.05 Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-and... 11277513

Literature References

PubMed DOI Target Context # Activities
11277513 10.1016/s0960-894x(01)00063-4 Beta-3 adrenergic receptor 2
11277513 10.1016/s0960-894x(01)00063-4 Beta-2 adrenergic receptor 2
11277513 10.1016/s0960-894x(01)00063-4 Beta-1 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine