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Compound Detail

CHEMBL7550

L-158809
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CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7550
Name L-158809
Phase Preclinical
Structure Type MOL
InChI Key YFWXFHNZGKNDBC-UHFFFAOYSA-N
10
Targets
29
Activities
3
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.51
ALogP
6
HBA
1
HBD
85.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N7
MW 409.50
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.46

Activity Summary

IC50 26 meas. best 10.0
Kd 2 meas. best 10.5
Ki 1 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 Kd 10.5 10.5 0.0 1
Angiotensin II receptor
CHEMBL2094256
 IC50 10.0 9.2467 0.1 3
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.7 9.19 0.2 2
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 9.7 9.7 0.2 1
Angiotensin II receptor
CHEMBL2094256
 Kd 9.63 9.63 0.2 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.52 9.045 0.3 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.52 9.4131 0.3 13
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 9.4 9.4 0.4 1
Type-1 angiotensin II receptor A
CHEMBL329
 IC50 9.4 9.4 0.4 1
Type-1 angiotensin II receptor A
CHEMBL329
 Ki 9.35 9.35 0.5 1
Type-1 angiotensin II receptor
CHEMBL3374
 IC50 7.57 7.57 27.0 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 7.43 5.865 37.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 11140.0 ng.hr.mL-1 -
Clp 1.47 ml min-1 -
Cmax 3882.78 nM -
F 100.0 % Rattus norvegicus
F 32.0 % Macaca mulatta
F 70.0 % Rattus norvegicus
F 66.7 % Eutheria
T1/2 4.5 hr -
T1/2 3.9 hr -
Tmax 2.0 hr -
Vd 0.41 L.kg-1 -
Vd 1.78 L.kg-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus Kd = 0.03162 nM 10.5 pA2 value was evaluated against angiotensin II-induced aldosterone release in ra... 8576904
Angiotensin II receptor IC50 = 0.1 nM 10.0 Inhibition of Angiotensin II induced contractions in rabbit aortic rings 8201597
Angiotensin II receptor (AT-1) type-1 IC50 = 0.2 nM 9.7 Binding affinity against Angiotensin II receptor, type 1 using [125I]Sar-Ile8-AI... -
Type-2 angiotensin II receptor IC50 = 0.2 nM 9.7 Binding affinity to angiotensin AT2 receptor 21071232
Angiotensin II receptor Kd = 0.2344 nM 9.63 Potency to antagonize the ability of angiotensin II to contract rabbit aorta 8410980
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Inhibition of Angiotensin II receptor, type 1 8340909
Angiotensin II receptor IC50 = 0.3 nM 9.52 Binding affinity towards Angiotensin receptor from rabbit aorta 1895308
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta 7990105
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Displacement of the specific binding ligand [125I]Sar1,Ile8-AII from Angiotensin... -
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 In vitro binding affinity determined by its ability to displace the specific bin... -
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II recepto... 8496939
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Binding affinity evaluated by its ability to displace the specific binding ligan... -
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Inhibitory activity was evaluated against Angiotensin II receptor, type 1 in rab... 8576904
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Binding affinity to angiotensin AT1 receptor in rabbit aortic rings 21071232
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Antagonist activity at angiotensin 1 receptor 21413808
Type-1 angiotensin II receptor A IC50 = 0.4 nM 9.4 Displacement of [125I]Sar1,Ile8-Ang2 from AT1 receptor in Wistar rat hepatic mem... 18318468
Type-1 angiotensin II receptor B IC50 = 0.4 nM 9.4 Binding affinity for rat angiotensin II receptor, type 1 15115399
Type-1 angiotensin II receptor A Ki = 0.45 nM 9.35 Binding affinity against angiotensin II receptor from rat liver 8410980
Type-1 angiotensin II receptor IC50 = 0.5 nM 9.3 In vitro binding affinity towards Angiotensin II type 1-AT1 receptor determined ... -
Type-1 angiotensin II receptor IC50 = 0.54 nM 9.27 In vitro antagonist activity against angiotensin II receptor type 1 in rabbit ao... 8277505

Literature References

PubMed DOI Target Context # Activities
8410980 10.1021/jm00070a012 ADMET 9
8410980 10.1021/jm00070a012 Rattus norvegicus 6
1895308 10.1021/jm00113a035 Rattus norvegicus 6
7990105 10.1021/jm00050a002 Rattus norvegicus 6
7990105 10.1021/jm00050a002 Angiotensin II receptor 4
8576904 10.1021/jm9504722 Rattus norvegicus 3
8576904 10.1021/jm9504722 ADMET 3
7990105 10.1021/jm00050a002 Unchecked 3
- 10.1016/S0960-894X(00)80279-6 Angiotensin II receptor 2
21557540 10.1021/jm200409s Peroxisome proliferator-activated receptor gamma 2
8576904 10.1021/jm9504722 Oryctolagus cuniculus 2
7990105 10.1021/jm00050a002 Type-2 angiotensin II receptor 1
1895308 10.1021/jm00113a035 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(00)80044-X Type-1 angiotensin II receptor 1
21413808 10.1021/jm1013693 Type-1 angiotensin II receptor 1
1895308 10.1021/jm00113a035 Angiotensin II receptor 1
8277505 10.1021/jm00078a013 Type-2 angiotensin II receptor 1
15115399 10.1021/jm031100t Type-1 angiotensin II receptor B 1
- 10.1016/S0960-894X(01)81128-8 Angiotensin II receptor (AT-1) type-1 1
- 10.1016/S0960-894X(01)81145-8 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine