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Compound Detail

CHEMBL2206085

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CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206085
Phase Preclinical
Structure Type MOL
InChI Key SUYMJMGXLOTCKD-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.43
ALogP
3
HBA
1
HBD
70.0
PSA (Ų)
0.65
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN2O3
MW 422.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 8.0
Ki 1 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.17 8.17 6.8 1
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6.75 nM 8.17 Displacement of [125I]Angiotensin-2 from angiotensin AT1 receptor in Sprague-Daw... 23122933
Unchecked IC50 = 9.98 nM 8.0 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 Unchecked 3
23122933 10.1016/j.bmc.2012.09.065 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine