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Compound Detail

CHEMBL313953

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CC(C)C1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313953
Phase Preclinical
Structure Type MOL
InChI Key OXDMFICMRHFYME-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

649.8
MW (Da)
6.18
ALogP
6
HBA
3
HBD
130.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H47N5O4
MW 649.84
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.65

Activity Summary

Ki 7 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.27 7.27 53.7 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.79 6.79 162.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.46 6.46 346.7 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.42 6.42 380.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.37 6.37 426.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.17 6.17 676.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 53.7 nM 7.27 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 53.7 nM 7.27 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-1B adrenergic receptor Ki = 162.18 nM 6.79 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-1D adrenergic receptor Ki = 346.74 nM 6.46 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-2B adrenergic receptor Ki = 380.19 nM 6.42 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-2C adrenergic receptor Ki = 426.58 nM 6.37 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-2A adrenergic receptor Ki = 676.08 nM 6.17 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170

Literature References

PubMed DOI Target Context # Activities
9651170 10.1021/jm980077m Alpha-1A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1D adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2C adrenergic receptor 1
- 10.1007/s00044-004-0120-9 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine