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Compound Detail

CHEMBL414185

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

Basic Information

ChEMBL ID CHEMBL414185
Phase Preclinical
Structure Type MOL
InChI Key CGAOZWXESGMCAM-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
0.89
ALogP
5
HBA
2
HBD
62.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O2
MW 233.27
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.76

Activity Summary

EC50 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 9.4 9.4 0.4 3
Alpha-1D adrenergic receptor
CHEMBL223
 EC50 9.3 9.3 0.5 3
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 9.1 9.1 0.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor EC50 = 0.3981 nM 9.4 Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblast... 11597419
Alpha-1B adrenergic receptor EC50 = 0.3981 nM 9.4 Effective concentration showing agonistic activity towards Human alpha-1B adrene... 12643939
Alpha-1B adrenergic receptor EC50 = 0.3981 nM 9.4 In vitro activation of human Alpha-1B receptor expressed in rat-1 fibroblasts vi... 11844675
Alpha-1D adrenergic receptor EC50 = 0.5012 nM 9.3 Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblast... 11597419
Alpha-1D adrenergic receptor EC50 = 0.5012 nM 9.3 Effective concentration showing agonistic activity towards Human alpha-1D adrene... 12643939
Alpha-1D adrenergic receptor EC50 = 0.5012 nM 9.3 In vitro activation of human alpha-1D receptor expressed in rat-1 fibroblasts vi... 11844675
Alpha-1A adrenergic receptor EC50 = 0.7943 nM 9.1 Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fi... 11597419
Alpha-1A adrenergic receptor EC50 = 0.7943 nM 9.1 Effective concentration showing agonistic activity towards Human alpha-1A adrene... 12643939
Alpha-1A adrenergic receptor EC50 = 0.7943 nM 9.1 In vitro activation of human alpha-1A receptor expressed in rat-1 fibroblasts vi... 11844675

Literature References

PubMed DOI Target Context # Activities
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
12643939 10.1016/s0960-894x(03)00050-7 Alpha-1A adrenergic receptor 1
12643939 10.1016/s0960-894x(03)00050-7 Alpha-1B adrenergic receptor 1
12643939 10.1016/s0960-894x(03)00050-7 Alpha-1D adrenergic receptor 1
11844675 10.1016/s0960-894x(01)00822-8 Alpha-1A adrenergic receptor 1
11844675 10.1016/s0960-894x(01)00822-8 Alpha-1B adrenergic receptor 1
11844675 10.1016/s0960-894x(01)00822-8 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine