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Compound Detail

CHEMBL307647

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COc1c(I)cc(CC2NCCc3nc(N)sc32)cc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307647
Phase Preclinical
Structure Type MOL
InChI Key OIXLSYRKUYDFOB-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

527.2
MW (Da)
3.37
ALogP
5
HBA
2
HBD
60.2
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15I2N3OS
MW 527.17
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.02

Activity Summary

EC50 3 meas. best 9.0
Ki 3 meas. best 6.37
IC50 2 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.0 9.0 1.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.7 8.7 2.0 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 7.25 7.25 56.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.37 6.37 426.6 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.14 6.14 724.4 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 6.11 6.11 780.0 1
Beta-3 adrenergic receptor
CHEMBL246
 EC50 6.1 6.1 800.0 1
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.83 5.83 1479.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 1.0 nM 9.0 Percent adenylyl cyclase activation at 10000 nM of compound concentration 11055339
Beta-1 adrenergic receptor EC50 = 2.0 nM 8.7 Percent adenylyl cyclase activation at 10000 nM of compound concentration 11055339
Beta-2 adrenergic receptor IC50 = 56.0 nM 7.25 Inhibitory activity against CHO cells expressing human Beta-2 adrenergic recepto... 11055339
Beta-2 adrenergic receptor Ki = 426.58 nM 6.37 Binding Affinity against human Beta-2 adrenergic receptor expressed in Chinese h... 10377236
Beta-1 adrenergic receptor Ki = 724.44 nM 6.14 Binding Affinity against human Beta-1 adrenergic receptor expressed in Chinese h... 10377236
Beta-1 adrenergic receptor IC50 = 780.0 nM 6.11 Compound was evaluated for its inhibitory activity against CHO cells expressing ... 11055339
Beta-3 adrenergic receptor EC50 = 800.0 nM 6.1 Inhibitory activity against human beta-3 adrenergic receptor (AR) 11055339
Beta-3 adrenergic receptor Ki = 1479.11 nM 5.83 Binding Affinity against human Beta-3 adrenergic receptor expressed in Chinese h... 10377236

Literature References

PubMed DOI Target Context # Activities
10377236 10.1021/jm990012z Beta-1 adrenergic receptor 5
10377236 10.1021/jm990012z Beta-2 adrenergic receptor 5
10377236 10.1021/jm990012z Beta-3 adrenergic receptor 5
11055339 10.1016/s0960-894x(00)00459-5 Beta-3 adrenergic receptor 2
11055339 10.1016/s0960-894x(00)00459-5 Beta-1 adrenergic receptor 2
11055339 10.1016/s0960-894x(00)00459-5 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine