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Compound Detail

CHEMBL416477

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CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416477
Phase Preclinical
Structure Type MOL
InChI Key DLMNZGAILMQDHA-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
30
PK Parameters
18
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.04
ALogP
6
HBA
2
HBD
107.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O2
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

Kd 5 meas. best 10.7
Ki 4 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 10.7 10.4 0.0 2
Type-1 angiotensin II receptor
CHEMBL3948
 Kd 10.3 10.1667 0.1 3
Type-1 angiotensin II receptor A
CHEMBL329
 Ki 9.21 9.21 0.6 1
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 Ki 9.12 9.12 0.8 1
Type-1 angiotensin II receptor B
CHEMBL263
 Ki 9.12 9.12 0.8 1
Unchecked
CHEMBL612545
 Ki 9.12 9.12 0.8 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8210.0 ng.hr.mL-1 -
AUC 24440.0 ng.hr.mL-1 -
AUC 28870.0 ng.hr.mL-1 -
AUC 90150.0 ng.hr.mL-1 -
Clp 0.07 ml min-1 -
Clp 0.07 ml min-1 -
Clp 0.07 ml min-1 -
Cmax 1182.23 nM -
Cmax 3257.17 nM -
Cmax 6683.23 nM -
Cmax 23162.11 nM -
F 50.0 % Rattus norvegicus
F 50.0 % Canis lupus familiaris
F 50.0 % Macaca fascicularis
F 97.9 % Eutheria
F 97.2 % Eutheria
F 34.9 % Eutheria
F 36.3 % Eutheria
F 50.0 % Canis lupus familiaris
F 50.0 % Macaca fascicularis
F 50.0 % Rattus norvegicus
T1/2 12.0 hr -
T1/2 9.5 hr -
T1/2 12.0 hr -
T1/2 7.1 hr -
T1/2 6.9 hr -
T1/2 6.6 hr -
T1/2 5.7 hr -
Tmax 1.3 hr -
Tmax 1.4 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 0.01995 nM 10.7 Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. 8576904
Type-1 angiotensin II receptor Kd = 0.05012 nM 10.3 pA2 value determined in vitro against angiotensin II receptor, type 1 using rabb... -
Type-1 angiotensin II receptor Kd = 0.07943 nM 10.1 Compound was evaluated for in vitro potency against angiotensin II receptor, typ... 1433184
Angiotensin II receptor Kd = 0.07943 nM 10.1 Potency to antagonize the ability of angiotensin II to contract rabbit aorta 8410980
Type-1 angiotensin II receptor Kd = 0.07943 nM 10.1 Antagonist activity at angiotensin AT1 receptor in rabbit aorta 21071232
Type-1 angiotensin II receptor A Ki = 0.61 nM 9.21 Binding affinity against angiotensin II receptor from rat liver 8410980
Type-1 angiotensin II receptor B Ki = 0.76 nM 9.12 Compound was evaluated for binding affinity against angiotensin II receptor, typ... 1433184
Angiotensin II receptor (AT-1) type-1 Ki = 0.76 nM 9.12 In vitro antagonistic potency against Angiotensin II receptor, type 1 in rat liv... 8576904
Unchecked Ki = 0.76 nM 9.12 Binding affinity to angiotensin AT1 receptor in rat liver membranes 21071232

Literature References

PubMed DOI Target Context # Activities
8410980 10.1021/jm00070a012 ADMET 32
8410980 10.1021/jm00070a012 Rattus norvegicus 8
8576904 10.1021/jm9504722 ADMET 3
8410980 10.1021/jm00070a012 Angiotensin II receptor 1
21071232 10.1016/j.bmc.2010.10.043 Rattus norvegicus 1
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 1
21071232 10.1016/j.bmc.2010.10.043 Unchecked 1
21071232 10.1016/j.bmc.2010.10.043 Cynomolgus monkey 1
21071232 10.1016/j.bmc.2010.10.043 Canis familiaris 1
8410980 10.1021/jm00070a012 Type-1 angiotensin II receptor A 1
8632421 10.1021/jm9505932 No relevant target 1
8576904 10.1021/jm9504722 Angiotensin II receptor 1
8576904 10.1021/jm9504722 Angiotensin II receptor (AT-1) type-1 1
- 10.1016/S0960-894X(01)81142-2 Rattus norvegicus 1
- 10.1016/S0960-894X(01)81142-2 Type-1 angiotensin II receptor 1
1433184 10.1021/jm00098a018 Type-1 angiotensin II receptor B 1
1433184 10.1021/jm00098a018 Type-1 angiotensin II receptor 1
8632421 10.1021/jm9505932 ADMET 1

Data from ChEMBL 36 via Core Engine