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Compound Detail

CHEMBL2206086

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CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2cc(F)c(F)cc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206086
Phase Preclinical
Structure Type MOL
InChI Key XEWBQOQMDHPSAP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
5.27
ALogP
4
HBA
2
HBD
92.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClF2N2O4
MW 448.85
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 7.87
Ki 1 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.04 8.04 9.1 1
Unchecked
CHEMBL612545
 IC50 7.87 7.87 13.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 9.11 nM 8.04 Displacement of [125I]Angiotensin-2 from angiotensin AT1 receptor in Sprague-Daw... 23122933
Unchecked IC50 = 13.48 nM 7.87 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