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Compound Detail

CHEMBL3290981

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O=C(Cc1ccccc1)NC1CCN(c2ccc(CCNCC(O)c3ccc(O)c(CO)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290981
Phase Preclinical
Structure Type MOL
InChI Key MWHVENCCJCTGNP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
3.08
ALogP
6
HBA
5
HBD
105.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37N3O4
MW 503.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.57

Activity Summary

EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 1000.0 nM 6.0 Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulati... 24813741

Literature References

PubMed DOI Target Context # Activities
24813741 10.1016/j.bmcl.2014.04.069 Beta-2 adrenergic receptor 2
24813741 10.1016/j.bmcl.2014.04.069 Beta-1 adrenergic receptor 1
24813741 10.1016/j.bmcl.2014.04.069 Unchecked 1

Data from ChEMBL 36 via Core Engine