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Compound Detail

CHEMBL4874120

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CCCCc1nc(=O)c(C(=O)N2CCC(c3ccccn3)C2)c(O)n1-c1c(OC)cccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874120
Phase Preclinical
Structure Type MOL
InChI Key ATBDLSRTTBGEPS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
3.32
ALogP
8
HBA
1
HBD
106.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N4O5
MW 478.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.97

Activity Summary

EC50 4 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apelin receptor
CHEMBL1628481
 EC50 9.92 9.845 0.1 2
Apelin receptor
CHEMBL2398
 EC50 9.82 9.625 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apelin receptor EC50 = 0.12 nM 9.92 Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co... 34795866
Apelin receptor EC50 = 0.15 nM 9.82 Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as comp... 34795866
Apelin receptor EC50 = 0.17 nM 9.77 Agonist activity at human APJ receptor expressed in HEK293T cells assessed as co... 34795866
Apelin receptor EC50 = 0.37 nM 9.43 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 ADMET 8
34795866 10.1021/acsmedchemlett.1c00385 Apelin receptor 4

Data from ChEMBL 36 via Core Engine