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Compound Detail

CHEMBL1091479

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Cc1cc(C)n(C(C)C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1091479
Phase Preclinical
Structure Type MOL
InChI Key YPOOSHWMFUBQBB-YSYXNDDBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
2.96
ALogP
6
HBA
3
HBD
92.1
PSA (Ų)
0.47
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 C23H29N5O2
MW 407.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.64

Activity Summary

EC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 5.85 5.85 1404.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 1404.0 nM 5.85 Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells ass... 20181479

Literature References

PubMed DOI Target Context # Activities
20181479 10.1016/j.bmcl.2010.01.130 Beta-3 adrenergic receptor 2
20181479 10.1016/j.bmcl.2010.01.130 Beta-2 adrenergic receptor 1
20181479 10.1016/j.bmcl.2010.01.130 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine