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Compound Detail

CHEMBL298936

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Cc1c(NC2=NCCN2)ccc2c1NCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298936
Phase Preclinical
Structure Type MOL
InChI Key OSJZLDGTMVBIRV-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
1.17
ALogP
5
HBA
3
HBD
57.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N4O
MW 232.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.32

Activity Summary

Ki 6 meas. best 8.92
EC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.92 8.92 1.2 1
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 8.92 8.92 1.2 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 8.92 8.92 1.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 8.05 8.05 8.9 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 7.52 7.52 30.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 6.33 6.33 470.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 EC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 EC50 = 1.2 nM 8.92 Compound was tested for concentration that produced 50% contractile response rel... 8784451
Alpha-2A adrenergic receptor Ki = 1.2 nM 8.92 Compound was tested in vitro for binding affinity against Alpha-2A adrenergic re... 8784451
Adrenergic receptor alpha-2 Ki = 1.2 nM 8.92 Binding affinity for Alpha-2 adrenergic receptor of CHO-C10 membrane preparation -
Alpha-2C adrenergic receptor Ki = 8.9 nM 8.05 Compound was tested in vitro for binding affinity against Alpha-2C adrenergic re... 8784451
Alpha-2B adrenergic receptor Ki = 30.0 nM 7.52 Compound was tested in vitro for binding affinity against Alpha-2B adrenergic re... 8784451
Adrenergic receptor alpha-1 Ki = 470.0 nM 6.33 Compound was tested for binding affinity based on dissociation constant of Alpha... 8784451
Adrenergic receptor alpha-1 Ki = 470.0 nM 6.33 Binding affinity for Alpha-1 adrenergic receptor of human cerebral cortex membra... -
Adrenergic receptor alpha-1 EC50 = 480.0 nM 6.32 Compound was tested for concentration that produced 50% contractile relative res... 8784451

Literature References

PubMed DOI Target Context # Activities
8784451 10.1021/jm960359r Adrenergic receptor alpha-1 2
- 10.1016/0960-894X(95)00295-5 Adrenergic receptor alpha-2 2
8784451 10.1021/jm960359r Alpha-2A adrenergic receptor 1
8784451 10.1021/jm960359r Alpha-2B adrenergic receptor 1
8784451 10.1021/jm960359r Alpha-2C adrenergic receptor 1
8784451 10.1021/jm960359r Adrenergic receptor alpha-2 1
8784451 10.1021/jm960359r No relevant target 1
- 10.1016/0960-894X(95)00295-5 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine