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Compound Detail

CHEMBL4848469

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CCCCc1[nH]c(=O)c(C(=O)NCc2ccccc2)c(O)c1-c1c(OC)cccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848469
Phase Preclinical
Structure Type MOL
InChI Key KMUPUZGUBANICT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.04
ALogP
5
HBA
3
HBD
100.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O5
MW 436.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.24

Activity Summary

EC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apelin receptor
CHEMBL1628481
 EC50 5.96 5.96 1100.0 1
Apelin receptor
CHEMBL2398
 EC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apelin receptor EC50 = 1100.0 nM 5.96 Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co... 34795866
Apelin receptor EC50 = 4800.0 nM 5.32 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