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Compound Detail

CHEMBL284536

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CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284536
Phase Preclinical
Structure Type MOL
InChI Key FSJCYXPMWQPVOS-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
5.22
ALogP
5
HBA
1
HBD
76.6
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5O
MW 407.48
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.82

Activity Summary

IC50 6 meas. best 7.52
Kd 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 8.3 8.3 5.0 1
Type-1 angiotensin II receptor
CHEMBL3948
 Kd 8.3 8.3 5.0 1
Type-1 angiotensin II receptor
CHEMBL1671613
 IC50 7.52 7.516 30.0 5
Angiotensin II receptor
CHEMBL2094256
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 5.012 nM 8.3 Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. 8576904
Type-1 angiotensin II receptor Kd = 5.012 nM 8.3 Antagonist activity at angiotensin AT1 receptor in rabbit aorta 21071232
Type-1 angiotensin II receptor IC50 = 30.0 nM 7.52 In vitro antagonistic potency against Angiotensin II receptor, type 1 in guinea ... 8576904
Type-1 angiotensin II receptor IC50 = 30.0 nM 7.52 Binding affinity to angiotensin AT1 receptor in guinea pig adrenal cortex membra... 21071232
Type-1 angiotensin II receptor IC50 = 30.0 nM 7.52 Binding affinity to angiotensin AT1 receptor in guinea pig adrenal cortex membra... 21071232
Type-1 angiotensin II receptor IC50 = 31.0 nM 7.51 Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane prepara... 8487261
Angiotensin II receptor IC50 = 31.0 nM 7.51 Inhibition of [125I]AII binding to guinea pig adrenal membrane -
Type-1 angiotensin II receptor IC50 = 31.0 nM 7.51 In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea ... 1433210

Literature References

PubMed DOI Target Context # Activities
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 3
8487261 10.1021/jm00061a016 Type-1 angiotensin II receptor 1
8487261 10.1021/jm00061a016 Rattus norvegicus 1
- 10.1016/S0960-894X(01)81136-7 Angiotensin II receptor 1
- 10.1016/S0960-894X(01)81136-7 Rattus norvegicus 1
1433210 10.1021/jm00100a007 Type-1 angiotensin II receptor 1
1433210 10.1021/jm00100a007 Rattus norvegicus 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Angiotensin II receptor 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine