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Compound Detail

CHEMBL2017296

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CCCC(=O)N(Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1)[C@@H](CC(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017296
Phase Preclinical
Structure Type MOL
InChI Key LWRJAAPPEHVRPF-NRFANRHFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.32
ALogP
5
HBA
2
HBD
116.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N3O5
MW 451.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 7.44
Ki 1 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.61 7.61 24.3 1
Unchecked
CHEMBL612545
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 24.3 nM 7.61 Displacement of [I125]angiotensin2 from AT1 receptor in Sprague-Dawley rat VSMC ... 22410249
Unchecked IC50 = 35.97 nM 7.44 Displacement of [I125]angiotensin2 from AT1 receptor in Sprague-Dawley rat VSMC ... 22410249

Literature References

PubMed DOI Target Context # Activities
22410249 10.1016/j.bmc.2012.02.003 Rattus norvegicus 8
22410249 10.1016/j.bmc.2012.02.003 Unchecked 3

Data from ChEMBL 36 via Core Engine