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Compound Detail

CHEMBL2017297

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CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1)[C@@H](Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2017297
Phase Preclinical
Structure Type MOL
InChI Key PMCDUCJYFCRGHV-VWLOTQADSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
4.91
ALogP
5
HBA
2
HBD
116.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29N3O5
MW 499.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 7.75
Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.92 7.92 12.2 1
Unchecked
CHEMBL612545
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.16 nM 7.92 Displacement of [I125]angiotensin2 from AT1 receptor in Sprague-Dawley rat VSMC ... 22410249
Unchecked IC50 = 17.99 nM 7.75 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 6
22410249 10.1016/j.bmc.2012.02.003 Unchecked 3

Data from ChEMBL 36 via Core Engine