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Compound Detail

CHEMBL5201143

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COc1ccccc1C(=O)Nc1ccc(N2CCC(Oc3ccccc3)CC2)cc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201143
Phase Preclinical
Structure Type MOL
InChI Key TWXQTMAODADCRA-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.69
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O5
MW 446.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

EC50 2 meas. best 4.72
IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-K1
CHEMBL614031
 EC50 4.72 4.72 19000.0 1
Unchecked
CHEMBL612545
 EC50 4.5 4.5 32000.0 1
L3.6pl
CHEMBL4630703
 IC50 4.41 4.41 38600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-K1 EC50 = 19000.0 nM 4.72 Inhibition of polyamine uptake in chinese hamster CHO-K1 cells assessed as rescu... 36382923
Unchecked EC50 = 32000.0 nM 4.5 Inhibition of spermidine uptake chinese hamster CHO-K1 cells assessed as decreas... 36382923
L3.6pl IC50 = 38600.0 nM 4.41 Cytotoxicity against human L3.6pl cells cells assessed as inhibition of cell gro... 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