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Compound Detail

CHEMBL48602

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CCOC(=O)/C=C1\CC(C)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48602
Phase Preclinical
Structure Type MOL
InChI Key JBEUFWOCGLXNCS-XSFVSMFZSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.52
ALogP
6
HBA
1
HBD
101.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5O3
MW 459.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.56

Activity Summary

Kd 5 meas. best 9.0
IC50 3 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 9.0 9.0 1.0 2
Type-1 angiotensin II receptor
CHEMBL3948
 Kd 9.0 8.8667 1.0 3
Type-1 angiotensin II receptor
CHEMBL3374
 IC50 6.6 6.6 250.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 1.0 nM 9.0 Inhibition of angiotensin II induced contraction in thoracic aortic rings from N... -
Type-1 angiotensin II receptor Kd = 1.0 nM 9.0 In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings -
Angiotensin II receptor Kd = 1.0 nM 9.0 Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. 8576904
Type-1 angiotensin II receptor Kd = 1.0 nM 9.0 Antagonist activity at angiotensin AT1 receptor in rabbit aorta 21071232
Type-1 angiotensin II receptor Kd = 2.512 nM 8.6 In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings -
Type-1 angiotensin II receptor IC50 = 250.0 nM 6.6 Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor o... -
Type-1 angiotensin II receptor IC50 = 250.0 nM 6.6 Inhibitory activity was evaluated against Angiotensin II receptor, type 1 in bov... 8576904
Type-1 angiotensin II receptor IC50 = 250.0 nM 6.6 Binding affinity to angiotensin AT1 receptor in bovine adrenal cortex membranes 21071232

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)81127-6 Rattus norvegicus 13
- 10.1016/S0960-894X(01)81127-6 Type-1 angiotensin II receptor 2
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 2
- 10.1016/S0960-894X(00)80474-6 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(00)80474-6 Angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine