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Compound Detail

CHEMBL2206083

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CCCC(=O)N(Cc1ccc(-c2ccc(F)cc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2206083
Phase Preclinical
Structure Type MOL
InChI Key DLQWLXQFGRCVAY-NRFANRHFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.43
ALogP
3
HBA
2
HBD
94.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FNO5
MW 415.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 9.23
Ki 1 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.38 9.38 0.4 1
Unchecked
CHEMBL612545
 IC50 9.23 9.23 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.42 nM 9.38 Displacement of [125I]Angiotensin-2 from angiotensin AT1 receptor in Sprague-Daw... 23122933
Unchecked IC50 = 0.584 nM 9.23 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 8
23122933 10.1016/j.bmc.2012.09.065 LNCaP 4
23122933 10.1016/j.bmc.2012.09.065 Unchecked 3

Data from ChEMBL 36 via Core Engine