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Compound Detail

CHEMBL242725

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COc1cc2nc(N3CCN(C(=O)c4ccccn4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242725
Phase Preclinical
Structure Type MOL
InChI Key WORVXKSIJZQWMH-RBUKOAKNSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
2.90
ALogP
8
HBA
1
HBD
106.7
PSA (Ų)
0.65
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 C24H28N6O3
MW 448.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.85

Activity Summary

Ki 3 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.23 8.23 5.9 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.57 7.57 26.9 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 5.888 nM 8.23 Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed i... 17276073
Alpha-1D adrenergic receptor Ki = 26.92 nM 7.57 Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed i... 17276073
Alpha-1A adrenergic receptor Ki = 48.98 nM 7.31 Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed i... 17276073

Literature References

PubMed DOI Target Context # Activities
17276073 10.1016/j.bmc.2007.01.028 Alpha-1A adrenergic receptor 2
17276073 10.1016/j.bmc.2007.01.028 Alpha-1B adrenergic receptor 2
17276073 10.1016/j.bmc.2007.01.028 Alpha-1D adrenergic receptor 2
17276073 10.1016/j.bmc.2007.01.028 Unchecked 2
17276073 10.1016/j.bmc.2007.01.028 Alpha adrenergic receptor 1A and 1B 1
17276073 10.1016/j.bmc.2007.01.028 Alpha adrenergic receptor 1A and 1D 1
17276073 10.1016/j.bmc.2007.01.028 Adrenergic receptors; alpha-1 A & B 1
17276073 10.1016/j.bmc.2007.01.028 Alpha adrenergic receptor (1a and 1d) 1

Data from ChEMBL 36 via Core Engine