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Compound Detail

CHEMBL60942

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CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(C)=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60942
Phase Preclinical
Structure Type MOL
InChI Key SEXCTFJUJONZSQ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

543.7
MW (Da)
5.67
ALogP
7
HBA
1
HBD
107.4
PSA (Ų)
0.23
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 C28H34FN3O5S
MW 543.66
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 10.05 9.2625 0.1 4
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.0 8.51 1.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 0.09 nM 10.05 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... -
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-2 angiotensin II receptor IC50 = 1.0 nM 9.0 Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) re... 7636854
Angiotensin II receptor (AT-1) type-1 IC50 = 1.0 nM 9.0 Inhibitory activity against Angiotensin II receptor, type 1 8576904
Type-2 angiotensin II receptor IC50 = 3.0 nM 8.52 Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal c... -
Type-2 angiotensin II receptor IC50 = 3.0 nM 8.52 Inhibitory activity at Angiotensin II type 2 receptor. 8576904
Type-2 angiotensin II receptor IC50 = 10.0 nM 8.0 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
- 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 Angiotensin II receptor (AT-1) type-1 1
8576904 10.1021/jm9504722 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine