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Compound Detail

CHEMBL210309

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CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210309
Phase Preclinical
Structure Type MOL
InChI Key JBLUMBNIBNHRSO-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

413.3
MW (Da)
2.77
ALogP
4
HBA
3
HBD
81.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20IN3O2
MW 413.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.69

Activity Summary

Kd 5 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL3252
 Kd 10.2 10.04 0.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 0.0631 nM 10.2 Antagonist activity at rat wild type beta-1 adrenergic receptor expressed in CHO... 16759089
Beta-1 adrenergic receptor Kd = 0.0631 nM 10.2 Antagonist activity at rat beta-1 adrenergic receptor W134A mutant expressed in ... 16759089
Beta-1 adrenergic receptor Kd = 0.0631 nM 10.2 Antagonist activity at rat beta-1 adrenergic receptor S190A mutant expressed in ... 16759089
Beta-1 adrenergic receptor Kd = 0.07943 nM 10.1 Antagonist activity at rat beta-1 adrenergic receptor Y356F mutant expressed in ... 16759089
Beta-1 adrenergic receptor Kd = 0.3162 nM 9.5 Antagonist activity at rat beta-1 adrenergic receptor Y356A mutant expressed in ... 16759089

Literature References

PubMed DOI Target Context # Activities
16759089 10.1021/jm050624l Beta-1 adrenergic receptor 5
2836587 10.1021/jm00401a004 Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine