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Compound Detail

CHEMBL29591

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COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29591
Phase Preclinical
Structure Type MOL
InChI Key NZGMDZHAJYWRGD-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
3.41
ALogP
10
HBA
1
HBD
107.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N5O4S2
MW 477.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

Kd 6 meas. best 8.54
Ki 5 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.38 9.38 0.4 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.14 9.14 0.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.97 8.97 1.1 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 8.54 8.54 2.9 2
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 7.53 7.53 29.5 2
Alpha-1B adrenergic receptor
CHEMBL315
 Kd 7.49 7.49 32.4 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.23 6.23 588.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.4169 nM 9.38 Binding affinity at human cloned Alpha-1A adrenergic receptor in chinese hamster... 9822553
Alpha-1D adrenergic receptor Ki = 0.7244 nM 9.14 Binding affinity at human cloned Alpha-1D adrenergic receptor in chinese hamster... 9822553
Alpha-1B adrenergic receptor Ki = 1.072 nM 8.97 Binding affinity at human cloned Alpha-1B adrenergic receptor in chinese hamster... 9822553
Alpha-1D adrenergic receptor Kd = 2.884 nM 8.54 Antagonism of norepinephrine induced contraction of rat isolated thoracic aorta. 9822553
Alpha-1D adrenergic receptor Kd = 2.884 nM 8.54 Antagonistic affinity against Alpha-1D adrenergic receptor was determined in iso... 9871765
Alpha-1A adrenergic receptor Kd = 29.51 nM 7.53 Antagonism of the norepinephrine induced contraction of rat isolated prostatic v... 9822553
Alpha-1A adrenergic receptor Kd = 29.51 nM 7.53 Antagonistic affinity against Alpha-1A adrenergic receptor was determined in iso... 9871765
Alpha-1B adrenergic receptor Kd = 32.36 nM 7.49 Antagonism of phenylephrine stimulated contraction of the rat isolated spleen. 9822553
Alpha-1B adrenergic receptor Kd = 32.36 nM 7.49 Antagonistic affinity against Alpha-1B adrenergic receptor was determined in iso... 9871765
Adrenergic receptor alpha-2 Ki = 588.84 nM 6.23 Binding affinity at native Alpha-2 adrenergic receptor in rat cerebral cortex by... 9822553
Adrenergic receptor alpha-2 Ki = 588.84 nM 6.23 Antagonistic affinity against native rat cortex Alpha-2 adrenergic receptor 9871765

Literature References

PubMed DOI Target Context # Activities
9822553 10.1021/jm9810654 Alpha-1A adrenergic receptor 2
9822553 10.1021/jm9810654 Alpha-1B adrenergic receptor 2
9822553 10.1021/jm9810654 Alpha-1D adrenergic receptor 2
9822553 10.1021/jm9810654 Adrenergic receptor alpha-2 2
9822553 10.1021/jm9810654 5-hydroxytryptamine receptor 1A 1
9822553 10.1021/jm9810654 D(2) dopamine receptor 1
9871765 10.1016/s0960-894x(98)00217-0 Alpha-1A adrenergic receptor 1
9871765 10.1016/s0960-894x(98)00217-0 Alpha-1B adrenergic receptor 1
9871765 10.1016/s0960-894x(98)00217-0 Alpha-1D adrenergic receptor 1
9871765 10.1016/s0960-894x(98)00217-0 Adrenergic receptor alpha-2 1
9871765 10.1016/s0960-894x(98)00217-0 D(2) dopamine receptor 1
9871765 10.1016/s0960-894x(98)00217-0 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine