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Compound Detail

CHEMBL302102

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CCCCCN(C(=O)c1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302102
Phase Preclinical
Structure Type MOL
InChI Key JQXJNTQZCWEHKS-UHFFFAOYSA-N
5
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

611.8
MW (Da)
7.08
ALogP
7
HBA
1
HBD
109.7
PSA (Ų)
0.15
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 C37H37N7O2
MW 611.75
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -1.33

Activity Summary

IC50 20 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.15 9.15 0.7 7
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 9.15 8.65 0.7 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.0 8.8113 1.0 8
Angiotensinogen
CHEMBL5291508
 IC50 9.0 9.0 1.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.77 8.46 1.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 In vitro binding affinity determined by its ability to displace the specific bin... -
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 Binding affinity against Angiotensin II receptor type 2 from rat mid brain using... 8230109
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 Inhibitory activity at Angiotensin II type 2 receptor. 8576904
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2... -
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II rec... -
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 Inhibitory concentration against angiotensin II receptor, type 2 16220969
Type-2 angiotensin II receptor IC50 = 0.7 nM 9.15 In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain ... -
Type-1 angiotensin II receptor IC50 = 1.0 nM 9.0 In vitro binding affinity determined by its ability to displace the specific bin... -
Angiotensinogen IC50 = 1.0 nM 9.0 Binding affinity to AT2 in rat brain 29656203
Type-1 angiotensin II receptor IC50 = 1.5 nM 8.82 In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabb... -
Type-1 angiotensin II receptor IC50 = 1.5 nM 8.82 Inhibition of [125I]-Sar1-Ile8-Ang II binding to Angiotensin II receptor type 1 ... -
Type-1 angiotensin II receptor IC50 = 1.7 nM 8.77 Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... 7799397
Type-1 angiotensin II receptor IC50 = 1.7 nM 8.77 Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-... 8230109
Type-1 angiotensin II receptor IC50 = 1.7 nM 8.77 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 1.7 nM 8.77 Inhibition of Angiotensin II receptor, type 1 8576904
Type-1 angiotensin II receptor IC50 = 1.7 nM 8.77 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1... -
Type-1 angiotensin II receptor IC50 = 1.7 nM 8.77 Inhibitory concentration against angiotensin II receptor, type 1 16220969
Type-1 angiotensin II receptor IC50 = 7.0 nM 8.15 In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rat ... -
Type-2 angiotensin II receptor IC50 = 7.0 nM 8.15 In vivo inhibitory concentration against AT2 receptor of human adrenal membrane -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(94)85036-4 Type-2 angiotensin II receptor 2
- 10.1016/0960-894X(94)85036-4 Type-1 angiotensin II receptor 2
29656203 10.1016/j.ejmech.2018.03.076 Angiotensinogen 1
16220969 10.1021/jm058225d Type-2 angiotensin II receptor 1
16220969 10.1021/jm058225d Type-1 angiotensin II receptor 1
- 10.1016/0960-894X(96)00116-3 Type-2 angiotensin II receptor 1
- 10.1016/0960-894X(96)00116-3 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80595-3 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80595-3 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
7562905 10.1021/jm00019a004 Type-2 angiotensin II receptor 1
7562905 10.1021/jm00019a004 Type-1 angiotensin II receptor 1
8230109 10.1021/jm00073a024 Angiotensin II receptor 1
8230109 10.1021/jm00073a024 Type-2 angiotensin II receptor 1
8230109 10.1021/jm00073a024 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(01)81115-X Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)81115-X Type-1 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Angiotensin II receptor 1
7799397 10.1021/jm00052a006 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine