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Compound Detail

CHEMBL301726

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COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301726
Phase Preclinical
Structure Type MOL
InChI Key HPKLBVVRBBCHTN-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
2.53
ALogP
8
HBA
1
HBD
93.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O3
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

Ki 6 meas. best 9.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.03 9.03 0.9 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.32 8.32 4.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.66 7.66 22.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.61 7.61 24.6 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.91 6.91 123.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 0.93 nM 9.03 The compound was tested for binding affinity on [3H]- prazosin as specific ligan... 9888842
Alpha-1A adrenergic receptor Ki = 4.75 nM 8.32 The compound was tested for binding affinity on [3H]- prazosin as specific ligan... 9888842
Alpha-1B adrenergic receptor Ki = 22.1 nM 7.66 The compound was tested for binding affinity on [3H]- prazosin as specific ligan... 9888842
Adrenergic receptor alpha-1 Ki = 24.6 nM 7.61 The compound was tested for binding affinity on [3H]- prazosin as specific ligan... 9888842
Adrenergic receptor alpha-1 Ki = 24.6 nM 7.61 Binding affinity towards alpha-1 adrenergic receptor in rat cortex membrane usin... 11405649
5-hydroxytryptamine receptor 1A Ki = 123.0 nM 6.91 The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand... 9888842

Literature References

PubMed DOI Target Context # Activities
9888842 10.1021/jm981006q Adrenergic receptor alpha-1 1
9888842 10.1021/jm981006q 5-hydroxytryptamine receptor 1A 1
9888842 10.1021/jm981006q Alpha-1A adrenergic receptor 1
9888842 10.1021/jm981006q Alpha-1B adrenergic receptor 1
9888842 10.1021/jm981006q Alpha-1D adrenergic receptor 1
9888842 10.1021/jm981006q Unchecked 1
11405649 10.1021/jm010821u Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine