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Compound Detail

CHEMBL421011

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CCN(CC)C(=O)c1ccccc1NCC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421011
Phase Preclinical
Structure Type MOL
InChI Key JQBLEBHNQPKFKG-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
1.58
ALogP
4
HBA
2
HBD
56.7
PSA (Ų)
0.83
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 C15H22N4O
MW 274.37
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.43

Activity Summary

EC50 6 meas. best 7.5
IC50 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 7.5 7.5 31.6 3
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.07 6.07 851.1 1
Alpha-1B adrenergic receptor
CHEMBL232
 EC50 5.7 5.7 1995.3 3
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 5.23 5.23 5888.4 1
Alpha-1D adrenergic receptor
CHEMBL223
 IC50 5.18 5.18 6606.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 31.62 nM 7.5 Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fi... 11597419
Alpha-1A adrenergic receptor EC50 = 31.62 nM 7.5 Activation of recombinant human adrenergic,alpha-1A receptor expressed in rat-1 ... 11814822
Alpha-1A adrenergic receptor EC50 = 31.62 nM 7.5 Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts 12419381
Alpha-1A adrenergic receptor IC50 = 851.14 nM 6.07 Concentration required for 50% inhibition of binding against Alpha-1A adrenergic... 11597419
Alpha-1B adrenergic receptor EC50 = 1995.26 nM 5.7 Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblast... 11597419
Alpha-1B adrenergic receptor EC50 = 1995.26 nM 5.7 Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1... 11814822
Alpha-1B adrenergic receptor EC50 = 1995.26 nM 5.7 Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts 12419381
Alpha-1B adrenergic receptor IC50 = 5888.44 nM 5.23 Concentration required for 50% inhibition of binding against human Alpha-1B adre... 11597419
Alpha-1D adrenergic receptor IC50 = 6606.93 nM 5.18 Concentration required for 50% inhibition of binding against human Alpha-1D adre... 11597419

Literature References

PubMed DOI Target Context # Activities
11597419 10.1016/s0960-894x(01)00569-8 Alpha-1A adrenergic receptor 3
11597419 10.1016/s0960-894x(01)00569-8 Alpha-1B adrenergic receptor 3
11597419 10.1016/s0960-894x(01)00569-8 Alpha-1D adrenergic receptor 2
11814822 10.1016/s0960-894x(01)00764-8 Alpha-1A adrenergic receptor 2
11814822 10.1016/s0960-894x(01)00764-8 Alpha-1B adrenergic receptor 2
11814822 10.1016/s0960-894x(01)00764-8 Alpha-1D adrenergic receptor 2
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1A adrenergic receptor 2
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1B adrenergic receptor 2
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine