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Compound Detail

CHEMBL4845664

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CCCCc1[nH]c(=O)c(C(=O)N(CCC)Cc2ccccc2)c(O)c1-c1c(OC)cccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845664
Phase Preclinical
Structure Type MOL
InChI Key VBXHAJWRRCOBEF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
5.16
ALogP
5
HBA
2
HBD
91.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2O5
MW 478.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.46

Activity Summary

EC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apelin receptor
CHEMBL1628481
 EC50 6.92 6.92 120.0 1
Apelin receptor
CHEMBL2398
 EC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apelin receptor EC50 = 120.0 nM 6.92 Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co... 34795866
Apelin receptor EC50 = 150.0 nM 6.82 Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as comp... 34795866

Literature References

PubMed DOI Target Context # Activities
34795866 10.1021/acsmedchemlett.1c00385 Apelin receptor 2

Data from ChEMBL 36 via Core Engine