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Compound Detail

CHEMBL85595

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CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85595
Phase Preclinical
Structure Type MOL
InChI Key LRZYXWIVLLNUPK-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
4.86
ALogP
6
HBA
1
HBD
85.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N7
MW 415.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 8.25
Kd 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 8.7 8.7 2.0 1
Type-1 angiotensin II receptor
CHEMBL227
 Kd 8.7 8.7 2.0 1
Oryctolagus cuniculus
CHEMBL374
 Kd 8.7 8.7 2.0 2
Angiotensin II receptor
CHEMBL2094112
 IC50 8.25 8.25 5.6 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.25 8.25 5.6 1
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 8.25 8.22 5.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Kd = 1.995 nM 8.7 Evaluated for antagonism of AII contracted rabbit aortic rings -
Oryctolagus cuniculus Kd = 1.995 nM 8.7 Antagonism of AII-contracted rabbit aortic rings -
Angiotensin II receptor Kd = 1.995 nM 8.7 Compound was tested for antagonism of Angiotensin II-contracted rabbit aortic ri... -
Type-1 angiotensin II receptor Kd = 1.995 nM 8.7 Antagonist activity at angiotensin AT1 receptor 21071232
Angiotensin II receptor IC50 = 5.6 nM 8.25 Tested in vitro for inhibition of [125I]AII to rat uterine membranes -
Type-1 angiotensin II receptor B IC50 = 5.6 nM 8.25 Binding affinity for rat angiotensin II receptor, type 1 15115399
Angiotensin II receptor IC50 = 5.6 nM 8.25 Inhibition of [125I]- AII binding to rat uterine membrane angiotensin II recepto... -
Angiotensin II receptor IC50 = 5.6 nM 8.25 Inhibition of [125I]-AII binding to Angiotensin II receptor of rat uterine membr... -
Type-1 angiotensin II receptor IC50 = 5.6 nM 8.25 Binding affinity to angiotensin AT1 receptor 21071232
Type-1 angiotensin II receptor B IC50 = 6.5 nM 8.19 Activity against high affinity Angiotensin II receptor, type 1 was measured from... 8421274

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80286-3 Angiotensin II receptor 2
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 2
8421274 10.1021/jm00053a013 Type-1 angiotensin II receptor B 1
- 10.1016/S0960-894X(01)81129-X Angiotensin II receptor 1
- 10.1016/S0960-894X(01)81129-X Oryctolagus cuniculus 1
15115399 10.1021/jm031100t Type-1 angiotensin II receptor B 1
- 10.1016/S0960-894X(01)81130-6 Angiotensin II receptor 1
- 10.1016/S0960-894X(01)81130-6 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine