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Compound Detail

CHEMBL3350238

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COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)C[C@H]2COc3ccccc3O2)[C@@H]1c1cccc([N+](=O)[O-])c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350238
Phase Preclinical
Structure Type MOL
InChI Key JBVYGYAMSQNLSU-HSWAPESPSA-N
Parent Compound CHEMBL3545950
Active Moiety CHEMBL3545950
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
3.32
ALogP
10
HBA
1
HBD
129.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32ClN3O8
MW 574.03
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.89

Activity Summary

IC50 12 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 10.74 9.645 0.0 2
Sus scrofa
CHEMBL613488
 IC50 8.82 8.41 1.5 2
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.85 6.31 140.0 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 5.72 5.3 1900.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 0.018 nM 10.74 Calcium antagonistic activity was evaluated by in vitro inhibition of [3H]nitren... 2542561
Sus scrofa IC50 = 1.5 nM 8.82 Calcium antagonistic activity was evaluated from the inhibition of CaCl2-induced... 2542561
Rattus norvegicus IC50 = 2.8 nM 8.55 Calcium antagonistic activity was evaluated by in vitro inhibition of [3H]nitren... 2542561
Sus scrofa IC50 = 10.0 nM 8.0 Calcium antagonistic activity was evaluated from the inhibition of CaCl2-induced... 2542561
Adrenergic receptor alpha-2 IC50 = 140.0 nM 6.85 Ability to inhibit [3H]yohimbine binding to alpha-2 adrenergic receptor of rat c... 2542561
Adrenergic receptor alpha-2 IC50 = 210.0 nM 6.68 Alpha-2-adrenolytic activity was assessed from the ability to inhibit [3H]yohimb... 2542561
Adrenergic receptor alpha-1 IC50 = 1900.0 nM 5.72 Alpha-1-adrenolytic activity was assessed from the ability to inhibit [3H]prazos... 2542561
Adrenergic receptor alpha-1 IC50 = 2300.0 nM 5.64 Alpha-1-adrenolytic activity was assessed from the ability to inhibit [3H]prazos... 2542561
Adrenergic receptor alpha-1 IC50 = 2400.0 nM 5.62 Alpha-1-adrenolytic activity was assessed from the ability to inhibit [3H]prazos... 2542561
Adrenergic receptor alpha-2 IC50 = 4000.0 nM 5.4 Ability to inhibit [3H]yohimbine binding to alpha-2 adrenergic receptor of rat c... 2542561
Adrenergic receptor alpha-1 IC50 = 10000.0 nM 5.0 Alpha-1-adrenolytic activity was assessed in vitro from the ability to inhibit c... 2542561
Adrenergic receptor alpha-1 IC50 = 30000.0 nM 4.52 Alpha-1-adrenolytic activity was assessed in vitro from the ability to inhibit c... 2542561

Literature References

PubMed DOI Target Context # Activities
2542561 10.1021/jm00126a042 Adrenergic receptor alpha-2 6
2542561 10.1021/jm00126a042 Adrenergic receptor alpha-1 6
2542561 10.1021/jm00126a042 Rattus norvegicus 2
2542561 10.1021/jm00126a042 Sus scrofa 2

Data from ChEMBL 36 via Core Engine