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Compound Detail

CHEMBL5186405

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COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccccc4OC)CC3)cc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186405
Phase Preclinical
Structure Type MOL
InChI Key AGWDFLFPULGOOR-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.98
ALogP
6
HBA
2
HBD
91.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O5
MW 461.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.18

Activity Summary

EC50 2 meas. best 5.05
IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.05 5.05 9000.0 1
L3.6pl
CHEMBL4630703
 IC50 4.88 4.88 13300.0 1
CHO-K1
CHEMBL614031
 EC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 9000.0 nM 5.05 Inhibition of spermidine uptake chinese hamster CHO-K1 cells assessed as decreas... 36382923
L3.6pl IC50 = 13300.0 nM 4.88 Cytotoxicity against human L3.6pl cells cells assessed as inhibition of cell gro... 36382923
CHO-K1 EC50 = 26000.0 nM 4.58 Inhibition of polyamine uptake in chinese hamster CHO-K1 cells assessed as rescu... 36382923

Literature References

PubMed DOI Target Context # Activities
36382923 10.1021/acs.jmedchem.2c01350 L3.6pl 3
36382923 10.1021/acs.jmedchem.2c01350 CHO-K1 2
36382923 10.1021/acs.jmedchem.2c01350 Unchecked 2

Data from ChEMBL 36 via Core Engine