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Compound Detail

CHEMBL323506

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CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323506
Phase Preclinical
Structure Type MOL
InChI Key OVGREWSEMONLCV-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

714.3
MW (Da)
7.01
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.16
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 C35H41ClFN5O6S
MW 714.26
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.35

Activity Summary

IC50 9 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-2 angiotensin II receptor
CHEMBL257
 IC50 9.77 9.67 0.2 3
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.15 9.15 0.7 1
Type-2 angiotensin II receptor
CHEMBL4607
 IC50 9.09 8.505 0.8 2
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.08 9.08 0.8 2
Type-1 angiotensin II receptor
CHEMBL227
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-2 angiotensin II receptor IC50 = 0.17 nM 9.77 Inhibitory concentration against AT1 receptor from rat adrenal tissues. -
Type-2 angiotensin II receptor IC50 = 0.24 nM 9.62 In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... 7562905
Type-2 angiotensin II receptor IC50 = 0.24 nM 9.62 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2... -
Angiotensin II receptor (AT-1) type-1 IC50 = 0.7 nM 9.15 Inhibitory concentration against AT1 receptor from rat adrenal tissues. -
Type-2 angiotensin II receptor IC50 = 0.82 nM 9.09 Inhibitory concentration against cloned human AT1 receptor -
Type-1 angiotensin II receptor IC50 = 0.84 nM 9.08 In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... 7562905
Type-1 angiotensin II receptor IC50 = 0.84 nM 9.08 In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1... -
Type-2 angiotensin II receptor IC50 = 12.0 nM 7.92 In vitro inhibitory concentration against AT2 receptor from human adrenal tissue... -
Type-1 angiotensin II receptor IC50 = 14.0 nM 7.85 In vitro inhibitory concentration against AT1 receptor from human adrenal tissue... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80595-3 Type-2 angiotensin II receptor 4
- 10.1016/S0960-894X(01)80595-3 Type-1 angiotensin II receptor 2
- 10.1016/S0960-894X(01)80595-3 Unchecked 2
- 10.1016/S0960-894X(01)80595-3 Rattus norvegicus 2
7562905 10.1021/jm00019a004 Type-1 angiotensin II receptor 1
7562905 10.1021/jm00019a004 Type-2 angiotensin II receptor 1
- 10.1016/S0960-894X(01)80595-3 Angiotensin II receptor (AT-1) type-1 1

Data from ChEMBL 36 via Core Engine