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Compound Detail

CHEMBL1084649

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CC(=O)O.Cc1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084649
Phase Preclinical
Structure Type MOL
InChI Key MMKATJADDLNGTH-UQIIZPHYSA-N
Parent Compound CHEMBL1198880
Active Moiety CHEMBL1198880
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
3.61
ALogP
6
HBA
4
HBD
91.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41NO7
MW 491.63
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.08

Activity Summary

EC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 2.512 nM 8.6 Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... 20462258

Literature References

PubMed DOI Target Context # Activities
20462258 10.1021/jm100326d Beta-2 adrenergic receptor 2
20462258 10.1021/jm100326d Beta-1 adrenergic receptor 1
20462258 10.1021/jm100326d Beta-3 adrenergic receptor 1
20462258 10.1021/jm100326d Liver microsomes 1

Data from ChEMBL 36 via Core Engine