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Compound Detail

CHEMBL318544

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CCCNC(=O)c1ccccc1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318544
Phase Preclinical
Structure Type MOL
InChI Key CGRLAWJJBVDUOY-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
1.24
ALogP
4
HBA
3
HBD
65.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N4O
MW 260.34
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.34

Activity Summary

EC50 6 meas. best 8.1
IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 8.1 8.1 7.9 2
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 7.1 7.1 79.4 2
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 6.8 6.8 158.5 2
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.55 6.55 281.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 IC50 6.29 6.29 512.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 5.77 5.77 1698.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 7.943 nM 8.1 Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fi... 11597419
Alpha-1A adrenergic receptor EC50 = 7.943 nM 8.1 Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts 12419381
Alpha-1B adrenergic receptor EC50 = 79.43 nM 7.1 Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblast... 11597419
Alpha-1B adrenergic receptor EC50 = 79.43 nM 7.1 Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts 12419381
Alpha-1D adrenergic receptor EC50 = 158.49 nM 6.8 Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblast... 11597419
Alpha-1D adrenergic receptor EC50 = 158.49 nM 6.8 Activation of human Alpha-1D adrenergic receptors expressed in rat-1 fibroblasts 12419381
Alpha-1A adrenergic receptor IC50 = 281.84 nM 6.55 In vitro binding affinity against cloned human alpha-1A-adrenoceptor receptors e... 12419381
Alpha-1D adrenergic receptor IC50 = 512.86 nM 6.29 In vitro binding affinity against cloned human alpha-1D-adrenoceptor receptors e... 12419381
Alpha-1B adrenergic receptor IC50 = 1698.24 nM 5.77 In vitro binding affinity against cloned human alpha-1B-adrenoceptor receptors e... 12419381

Literature References

PubMed DOI Target Context # Activities
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1A adrenergic receptor 3
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1B adrenergic receptor 3
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1D adrenergic receptor 3
11597419 10.1016/s0960-894x(01)00569-8 Alpha-1A adrenergic receptor 2
11597419 10.1016/s0960-894x(01)00569-8 Alpha-1B adrenergic receptor 2
11597419 10.1016/s0960-894x(01)00569-8 Alpha-1D adrenergic receptor 2

Data from ChEMBL 36 via Core Engine