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Compound Detail

CHEMBL404594

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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404594
Phase Preclinical
Structure Type BOTH
InChI Key ZVUNAQTWOGAJRE-VRZYMZKVSA-N
9
Targets
22
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

968.2
MW (Da)
-1.09
ALogP
12
HBA
12
HBD
357.6
PSA (Ų)
0.03
QED
3
Ro5 Violations
28
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H73N13O10
MW 968.17
Aromatic Rings 2
Heavy Atoms 69
NP-Likeness 0.10

Activity Summary

Kd 13 meas. best 9.5
IC50 5 meas. best 10.0
Ki 4 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 10.0 9.73 0.1 2
Type-2 angiotensin II receptor
CHEMBL4607
 Ki 9.85 9.85 0.1 2
Cavia porcellus
CHEMBL369
 IC50 9.77 9.77 0.2 1
Angiotensin II receptor
CHEMBL2094256
 IC50 9.68 9.68 0.2 1
Unchecked
CHEMBL612545
 Kd 9.5 9.28 0.3 3
Type-1 angiotensin II receptor
CHEMBL227
 Ki 9.19 9.19 0.7 1
Unchecked
CHEMBL612545
 Ki 9.19 9.19 0.7 1
Angiotensin II receptor
CHEMBL2094112
 Kd 9.1 8.475 0.8 4
Angiotensin II receptor
CHEMBL2094256
 Kd 9.1 9.1 0.8 2
Oryctolagus cuniculus
CHEMBL374
 Kd 9.1 9.1 0.8 1
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.72 8.72 1.9 1
Rattus norvegicus
CHEMBL376
 Kd 8.7 8.4 2.0 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 Kd 8.1 8.1 7.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 0.1 nM 10.0 Binding affinity for rat brain Angiotensin II receptor 1956044
Type-2 angiotensin II receptor Ki = 0.14 nM 9.85 Binding affinity to type-2 angiotensin-2 receptor (unknown origin) 26810314
Type-2 angiotensin II receptor Ki = 0.14 nM 9.85 Binding affinity to AT2 receptor (unknown origin) 25313325
Cavia porcellus IC50 = 0.17 nM 9.77 The compound was tested for its inhibitory activity as antagonist of AI on guine... 1875337
Angiotensin II receptor IC50 = 0.21 nM 9.68 Inhibitory activity as antagonist of AII on guinea pig ileum 1875337
Unchecked Kd = 0.3162 nM 9.5 Antagonist activity at angiotensin AT2 receptor in isolated cat adrenal medulla 2777
Angiotensin II receptor IC50 = 0.35 nM 9.46 Binding affinity against Angiotensin II receptor, from rat adrenal gland 1956044
Unchecked Ki = 0.65 nM 9.19 Displacement of 125I-[Sar1,Leu8] angiotensin-2 from rat type 1 angiotensin-2 rec... 26810314
Type-1 angiotensin II receptor Ki = 0.65 nM 9.19 Binding affinity to AT1 receptor (unknown origin) 25313325
Unchecked Kd = 0.6761 nM 9.17 Antagonist activity at angiotensin AT2 receptor in rabbit aortic strips assessed... 2777
Unchecked Kd = 0.6761 nM 9.17 Competitive antagonist at angiotensin 2 receptor in rabbit aorta assessed as rig... 894674
Angiotensin II receptor Kd = 0.7943 nM 9.1 In vitro antagonist activity (ANG II like) expressed as percent activity relativ... 1920354
Angiotensin II receptor Kd = 0.7943 nM 9.1 In vitro antagonist activity against Angiotensin II receptor was measured in the... 3351849
Angiotensin II receptor Kd = 0.7943 nM 9.1 pA2 value was determined in the range of competitive inhibition in the in vitro ... 3346871
Oryctolagus cuniculus Kd = 0.7943 nM 9.1 Antagonist activity pA2, was measured in the in vitro rabbit aorta strip assay 2724307
Angiotensin II receptor (AT-1) type-1 IC50 = 1.9 nM 8.72 Concentration required to 50% inhibition in specific binding of [125- I]A-II to ... 2362273
Rattus norvegicus Kd = 1.995 nM 8.7 Compound was tested for antagonist activity in rat isolated uterus assay; pA2 is... 4009600
Angiotensin II receptor Kd = 2.512 nM 8.6 Antagonist activity at angiotensin 2 receptor in Sprague-Dawley rat uterus asses... 490564
Rattus norvegicus Kd = 7.943 nM 8.1 Negative logarithm of the concentration of compound required to reduce the respo... 2455051
Angiotensin II receptor (AT-1) type-1 Kd = 7.943 nM 8.1 Antagonistic activity against Angiotensin II receptor type 1 in rat uterus 10782679

Literature References

PubMed DOI Target Context # Activities
2777 10.1021/jm00224a009 Rattus norvegicus 11
894674 10.1021/jm00218a012 Rattus norvegicus 5
1920354 10.1021/jm00114a012 Angiotensin II receptor 4
2777 10.1021/jm00224a009 Unchecked 3
25313325 10.1021/ml500278g Unchecked 3
894674 10.1021/jm00218a012 Unchecked 3
3754902 10.1021/jm00156a035 Angiotensin II receptor 2
3346871 10.1021/jm00398a005 Rattus norvegicus 2
3346871 10.1021/jm00398a005 Angiotensin II receptor 2
490564 10.1021/jm00195a032 Angiotensin II receptor 2
2913307 10.1021/jm00122a030 Type-2 angiotensin II receptor 2
4009600 10.1021/jm00383a015 Rattus norvegicus 2
8464045 10.1021/jm00059a016 Angiotensin II receptor 2
3351849 10.1021/jm00399a008 Rattus norvegicus 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
2455051 10.1021/jm00402a028 Rattus norvegicus 2
1956044 10.1021/jm00115a014 Angiotensin II receptor 2
1875337 10.1021/jm00112a014 Angiotensin II receptor 2
2724307 10.1021/jm00126a037 Angiotensin II receptor 2
2362273 10.1021/jm00169a019 Angiotensin II receptor (AT-1) type-1 1

Data from ChEMBL 36 via Core Engine