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Compound Detail

CHEMBL2261604

(+)-CYCLAZOSIN
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COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2261604
Name (+)-CYCLAZOSIN
Phase Preclinical
Structure Type MOL
InChI Key XBRXTUGRUXGBPX-IRXDYDNUSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.10
ALogP
8
HBA
1
HBD
107.0
PSA (Ų)
0.66
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 C23H27N5O4
MW 437.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.82

Activity Summary

Ki 6 meas. best 9.87
Kd 4 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 9.87 9.515 0.1 2
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 9.68 9.68 0.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 8.49 8.49 3.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.91 7.91 12.3 1
Alpha-1A adrenergic receptor
CHEMBL319
 Kd 7.78 7.775 16.6 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 7.73 7.73 18.6 1
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 7.27 7.065 53.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 0.1349 nM 9.87 Displacement of [3H]prazosin from Homo sapiens (human) alpha1B adrenergic recept... -
Alpha-1B adrenergic receptor Ki = 0.2089 nM 9.68 Binding affinity to alpha1B adrenoreceptor in Rattus norvegicus (rat) liver -
Alpha-1B adrenergic receptor Ki = 0.6918 nM 9.16 Binding affinity to alpha1B adrenoreceptor (unknown origin) by radioligand bindi... -
Alpha-1D adrenergic receptor Ki = 3.236 nM 8.49 Displacement of [3H]prazosin from Homo sapiens (human) alpha1D adrenergic recept... -
Alpha-1A adrenergic receptor Ki = 12.3 nM 7.91 Displacement of [3H]prazosin from Homo sapiens (human) alpha1A adrenergic recept... -
Alpha-1A adrenergic receptor Kd = 16.6 nM 7.78 Antagonist activity at alpha1A adrenoreceptor in Rattus norvegicus (rat) small m... -
Alpha-1A adrenergic receptor Kd = 16.98 nM 7.77 Competitive antagonist activity at alpha1A adrenergic receptor in Rattus norvegi... -
Alpha-1A adrenergic receptor Ki = 18.62 nM 7.73 Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) CEC-treate... -
Alpha-1D adrenergic receptor Kd = 53.7 nM 7.27 Competitive antagonist activity at alpha1D adrenergic receptor in Rattus norvegi... -
Alpha-1D adrenergic receptor Kd = 138.04 nM 6.86 Antagonist activity at alpha1D adrenoreceptor in Rattus norvegicus (rat) spleen -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-004-0024-8 Unchecked 8
- 10.1007/s00044-004-0024-8 Alpha-1B adrenergic receptor 5
- 10.1007/s00044-004-0024-8 Alpha-1A adrenergic receptor 4
- 10.1007/s00044-004-0024-8 Alpha-1D adrenergic receptor 3

Data from ChEMBL 36 via Core Engine