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Compound Detail

CHEMBL19018

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CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19018
Phase Preclinical
Structure Type MOL
InChI Key DWXCNNUZEBMCMR-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
5.29
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24F3N7O
MW 519.53
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.17

Activity Summary

IC50 9 meas. best 9.11
Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.11 8.39 0.8 7
Type-1 angiotensin II receptor
CHEMBL3948
 Ki 8.92 8.92 1.2 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 4.64 4.64 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 0.78 nM 9.11 In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor us... 8064808
Type-1 angiotensin II receptor IC50 = 0.78 nM 9.11 Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor... -
Type-1 angiotensin II receptor IC50 = 0.78 nM 9.11 Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... 7799397
Type-1 angiotensin II receptor IC50 = 1.2 nM 8.92 In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing... 8355255
Type-1 angiotensin II receptor IC50 = 1.2 nM 8.92 Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin AT1 receptor in r... 21071232
Type-1 angiotensin II receptor IC50 = 1.2 nM 8.92 Antagonist activity at angiotensin 2 type-1 receptor in Oryctolagus cuniculus (r... -
Type-1 angiotensin II receptor Ki = 1.2 nM 8.92 Binding affinity to Angiotensin II receptor, type 1 10821712
Type-2 angiotensin II receptor IC50 = 23000.0 nM 4.64 In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor us... 8064808
Type-2 angiotensin II receptor IC50 = 23000.0 nM 4.64 In vitro binding affinity against angiotensin II (AT2) receptor to competitively... 7799397
Type-1 angiotensin II receptor IC50 = 23000.0 nM 4.64 Inhibitory activity against Angiotensin II receptor, type 1 binding 10821712

Literature References

PubMed DOI Target Context # Activities
8355255 10.1021/jm00069a015 Rattus norvegicus 4
- 10.1016/S0960-894X(01)81132-X Rattus norvegicus 2
10821712 10.1021/jm990504b Type-1 angiotensin II receptor 2
- 10.1007/s00044-009-9197-5 Type-1 angiotensin II receptor 2
8064808 10.1021/jm00043a020 Type-1 angiotensin II receptor 1
8064808 10.1021/jm00043a020 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)81132-X Type-1 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Type-1 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Type-2 angiotensin II receptor 1
7799397 10.1021/jm00052a006 Angiotensin II receptor 1
8355255 10.1021/jm00069a015 Type-1 angiotensin II receptor 1
21071232 10.1016/j.bmc.2010.10.043 Rattus norvegicus 1
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine