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Compound Detail

CHEMBL294512

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CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294512
Phase Preclinical
Structure Type MOL
InChI Key PZLBCNBODYEVNF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

573.7
MW (Da)
5.50
ALogP
8
HBA
1
HBD
116.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36FN3O6S
MW 573.69
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.10

Activity Summary

IC50 8 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 10.0 9.3333 0.1 3
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.0 9.0 1.0 1
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.0 8.3067 1.0 3
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 0.1 nM 10.0 Inhibitory concentration against Angiotensin II receptor type 1 with [125I]-[Sar... 7636854
Angiotensin II receptor (AT-1) type-1 IC50 = 1.0 nM 9.0 Displacement of [125I]- Ang II from angiotensin II AT1 receptor in rat adrenal c... -
Type-2 angiotensin II receptor IC50 = 1.0 nM 9.0 Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal c... -
Angiotensin II receptor (AT-1) type-1 IC50 = 1.0 nM 9.0 Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 1) re... 7636854
Type-1 angiotensin II receptor IC50 = 1.0 nM 9.0 Inhibition of Angiotensin II receptor, type 1 8576904
Type-2 angiotensin II receptor IC50 = 1.0 nM 9.0 Inhibition of Angiotensin II receptor, type 2 8576904
Type-2 angiotensin II receptor IC50 = 3.0 nM 8.52 Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) re... 7636854
Type-2 angiotensin II receptor IC50 = 40.0 nM 7.4 Inhibitory concentration against Angiotensin II receptor type 2 with [125I]-[Sar... 7636854

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80554-0 Rattus norvegicus 3
7636854 10.1021/jm00015a016 Angiotensin II receptor (AT-1) type-1 2
7636854 10.1021/jm00015a016 Type-2 angiotensin II receptor 2
7636854 10.1021/jm00015a016 Angiotensin II receptor 2
8576904 10.1021/jm9504722 Rattus norvegicus 2
- 10.1016/S0960-894X(01)80554-0 Angiotensin II receptor (AT-1) type-1 1
- 10.1016/S0960-894X(01)80554-0 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80554-0 Angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine