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Compound Detail

CHEMBL2206084

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CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206084
Phase Preclinical
Structure Type MOL
InChI Key WWURMYVUBRHFQC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
4.92
ALogP
4
HBA
2
HBD
75.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClFN2O3
MW 416.88
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 8.39
Ki 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.42 8.42 3.8 1
Unchecked
CHEMBL612545
 IC50 8.39 8.39 4.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.78 nM 8.42 Displacement of [125I]Angiotensin-2 from angiotensin AT1 receptor in Sprague-Daw... 23122933
Unchecked IC50 = 4.11 nM 8.39 Displacement of [125I]Angiotensin-2 from angiotensin AT1 receptor in Sprague-Daw... 23122933

Literature References

PubMed DOI Target Context # Activities
23122933 10.1016/j.bmc.2012.09.065 Rattus norvegicus 6
23122933 10.1016/j.bmc.2012.09.065 Unchecked 3

Data from ChEMBL 36 via Core Engine