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Compound Detail

CHEMBL293511

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CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293511
Phase Preclinical
Structure Type MOL
InChI Key LIUNMFCWFYFUGQ-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
5.44
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N4O3S
MW 524.65
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 9.7
Kd 2 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 10.3 10.3 0.1 1
Type-1 angiotensin II receptor
CHEMBL3948
 Kd 10.3 10.3 0.1 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 9.7 9.7 0.2 1
Type-1 angiotensin II receptor
CHEMBL3948
 IC50 9.7 9.664 0.2 5
Type-2 angiotensin II receptor
CHEMBL257
 IC50 8.52 6.5333 3.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 0.05012 nM 10.3 Inhibition of angiotensin II-induced contractions in rabbit aorta in vitro. 8576904
Type-1 angiotensin II receptor Kd = 0.05012 nM 10.3 Antagonist activity at angiotensin AT1 receptor in rabbit aorta 21071232
Type-1 angiotensin II receptor IC50 = 0.2 nM 9.7 In vitro binding affinity for angiotensin II AT1 receptor in rabbit aorta 7990105
Type-1 angiotensin II receptor IC50 = 0.2 nM 9.7 Compound was evaluated for inhibition of 125I[Sar1,Ile8] all binding to rabbit a... -
Type-1 angiotensin II receptor IC50 = 0.2 nM 9.7 Inhibitory activity was evaluated against Angiotensin II receptor, type 1 in rab... 8576904
Type-1 angiotensin II receptor IC50 = 0.2 nM 9.7 Binding affinity to angiotensin AT1 receptor in rabbit aortic rings 21071232
Type-1 angiotensin II receptor IC50 = 0.2 nM 9.7 Antagonist activity at angiotensin 1 receptor 21413808
Type-1 angiotensin II receptor IC50 = 0.3 nM 9.52 Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay -
Type-2 angiotensin II receptor IC50 = 3.0 nM 8.52 Inhibition of rat midbrain angiotensin II type 2 receptor -
Type-2 angiotensin II receptor IC50 = 2900.0 nM 5.54 In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain 7990105
Type-2 angiotensin II receptor IC50 = 2900.0 nM 5.54 Compound was evaluated for inhibition of 125I[Sar1,Ile8] aII binding to rat midb... -

Literature References

PubMed DOI Target Context # Activities
7990105 10.1021/jm00050a002 Rattus norvegicus 23
7990105 10.1021/jm00050a002 Angiotensin II receptor 5
7990105 10.1021/jm00050a002 Unchecked 3
21071232 10.1016/j.bmc.2010.10.043 Type-1 angiotensin II receptor 2
8576904 10.1021/jm9504722 Type-1 angiotensin II receptor 1
21413808 10.1021/jm1013693 Type-1 angiotensin II receptor 1
21071232 10.1016/j.bmc.2010.10.043 Rhesus monkey 1
21071232 10.1016/j.bmc.2010.10.043 Canis familiaris 1
21071232 10.1016/j.bmc.2010.10.043 Rattus norvegicus 1
8576904 10.1021/jm9504722 Rhesus monkey 1
8576904 10.1021/jm9504722 Canis familiaris 1
8576904 10.1021/jm9504722 Rattus norvegicus 1
8576904 10.1021/jm9504722 Angiotensin II receptor 1
- 10.1016/S0960-894X(01)81145-8 Type-1 angiotensin II receptor 1
- 10.1016/0960-894X(96)00017-0 Type-2 angiotensin II receptor 1
- 10.1016/0960-894X(96)00017-0 Type-1 angiotensin II receptor 1
7990105 10.1021/jm00050a002 Type-2 angiotensin II receptor 1
7990105 10.1021/jm00050a002 Type-1 angiotensin II receptor 1
- 10.1016/S0960-894X(01)81145-8 Type-2 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine