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Compound Detail

CHEMBL420060

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COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420060
Phase Preclinical
Structure Type MOL
InChI Key HIHZDNKKIUQQSC-UHFFFAOYSA-N
11
Targets
18
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
1.03
ALogP
8
HBA
1
HBD
71.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H31N5O3
MW 401.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.31

Activity Summary

Ki 15 meas. best 9.3
Kd 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 9.3 8.83 0.5 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.2 8.92 0.6 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 9.15 9.15 0.7 1
Alpha-1A adrenergic receptor
CHEMBL3637
 Kd 8.4 8.4 4.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Kd 8.2 8.2 6.3 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.0 7.84 10.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.4 6.9033 39.8 3
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 7.02 6.875 96.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.88 6.88 131.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.39 6.39 406.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.21 6.21 612.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.5012 nM 9.3 In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrener... 9276013
Alpha-1A adrenergic receptor Ki = 0.631 nM 9.2 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 0.7 nM 9.15 Overall binding displacement in tissues containing only the Alpha-1A adrenergic ... 7658428
Alpha-1A adrenergic receptor Ki = 2.3 nM 8.64 The compound was tested for binding affinity against Alpha-1A adrenergic recepto... 7658428
Alpha-1A adrenergic receptor Kd = 3.981 nM 8.4 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit blad... 9276013
Alpha-1A adrenergic receptor Ki = 4.4 nM 8.36 The compound was tested for binding affinity against Alpha-1A adrenergic recepto... 7658428
Adrenergic receptor alpha-1 Kd = 6.31 nM 8.2 pA2 for Alpha-1 adrenergic receptor from human prostate. 9135028
Adrenergic receptor alpha-1 Kd = 6.31 nM 8.2 Activity against Alpha-1 adrenergic receptor subtypes of human prostate tissue 9276013
Alpha-1D adrenergic receptor Ki = 10.0 nM 8.0 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-1D adrenergic receptor Ki = 21.0 nM 7.68 Binding affinity against Alpha-1D adrenergic receptor, from human clones. 7658428
Alpha-1B adrenergic receptor Ki = 39.81 nM 7.4 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 92.0 nM 7.04 The compound was tested for binding affinity against Alpha-1B adrenergic recepto... 7658428
Alpha-1D adrenergic receptor Ki = 96.0 nM 7.02 Overall binding displacement in tissues containing only the Alpha-1B adrenergic ... 7658428
Alpha-2C adrenergic receptor Ki = 131.0 nM 6.88 Binding affinity against Alpha-2C adrenergic receptor from human clones. 7658428
Alpha-1D adrenergic receptor Ki = 186.0 nM 6.73 Binding affinity against Alpha-1D adrenergic receptor, from rat clones. 7658428
Alpha-2B adrenergic receptor Ki = 406.0 nM 6.39 Binding affinity against Alpha-2B adrenergic receptor from human clones. 7658428
Alpha-1B adrenergic receptor Ki = 535.0 nM 6.27 Binding affinity against Alpha-1B adrenergic receptor from hamster clones. 7658428
Alpha-2A adrenergic receptor Ki = 612.0 nM 6.21 The compound was tested for binding affinity against Alpha-2A adrenergic recepto... 7658428

Literature References

PubMed DOI Target Context # Activities
7658428 10.1021/jm00018a001 Alpha-1D adrenergic receptor 3
7658428 10.1021/jm00018a001 Alpha-1A adrenergic receptor 3
16033273 10.1021/jm0408969 Unchecked 3
7658428 10.1021/jm00018a001 Alpha-1B adrenergic receptor 2
9276013 10.1021/jm970166j Alpha-1A adrenergic receptor 2
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 1
9135028 10.1021/jm960697s Adrenergic receptor alpha-1 1
7658428 10.1021/jm00018a001 Alpha-2A adrenergic receptor 1
7658428 10.1021/jm00018a001 Alpha-2B adrenergic receptor 1
7658428 10.1021/jm00018a001 Alpha-2C adrenergic receptor 1
9276013 10.1021/jm970166j Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine