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Compound Detail

CHEMBL275875

CL-329167
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CCCCc1nc2ccc(C(C)(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275875
Name CL-329167
Phase Preclinical
Structure Type MOL
InChI Key XZCUIMYYMKTCBA-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
5.52
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N6O2
MW 508.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.86

Activity Summary

IC50 7 meas. best 8.22
Kd 4 meas. best 10.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL227
 Kd 10.9 10.9 0.0 1
Angiotensin II receptor
CHEMBL2094112
 IC50 8.22 8.22 6.0 2
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 8.22 8.22 6.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 8.22 8.22 6.0 1
Angiotensin II receptor
CHEMBL2094256
 Kd 8.01 8.01 9.8 2
Type-1 angiotensin II receptor
CHEMBL3948
 Kd 8.01 8.01 9.8 1
Angiotensinogen
CHEMBL5291508
 IC50 7.75 7.75 18.0 1
Type-1 angiotensin II receptor
CHEMBL3374
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor Kd = 0.01259 nM 10.9 Antagonist activity at angiotensin AT1 receptor 21071232
Angiotensin II receptor IC50 = 6.0 nM 8.22 Concentration required for 50% inhibition of binding against Angiotensin II rece... -
Angiotensin II receptor (AT-1) type-1 IC50 = 6.0 nM 8.22 Inhibitory activity against Angiotensin II receptor, type 1 8576904
Angiotensin II receptor IC50 = 6.0 nM 8.22 In vitro Angiotensin II receptor antagonist activity in rat adrenal cortex tissu... -
Type-1 angiotensin II receptor IC50 = 6.0 nM 8.22 Binding affinity to angiotensin AT1 receptor 21071232
Angiotensin II receptor Kd = 9.772 nM 8.01 Concentration required for inhibition of binding against Angiotensin II receptor... -
Angiotensin II receptor Kd = 9.772 nM 8.01 Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. 8576904
Type-1 angiotensin II receptor Kd = 9.772 nM 8.01 Antagonist activity at angiotensin AT1 receptor in rabbit aorta 21071232
Angiotensinogen IC50 = 18.0 nM 7.75 Inhibition of rat adrenal cortex angiotensin II 29656203
Type-1 angiotensin II receptor IC50 = 31.0 nM 7.51 In vitro Angiotensin II receptor antagonism in bovine adrenal cortex tissue. -

Literature References

PubMed DOI Target Context # Activities
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 3
- 10.1016/S0960-894X(01)80243-2 Angiotensin II receptor 2
- 10.1016/S0960-894X(01)80244-4 Angiotensin II receptor 1
8576904 10.1021/jm9504722 Angiotensin II receptor (AT-1) type-1 1
8576904 10.1021/jm9504722 Angiotensin II receptor 1
- 10.1016/S0960-894X(00)80365-0 Angiotensin II receptor 1
- 10.1016/S0960-894X(00)80365-0 Type-1 angiotensin II receptor 1
29656203 10.1016/j.ejmech.2018.03.076 Angiotensinogen 1
29656203 10.1016/j.ejmech.2018.03.076 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine