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Compound Detail

CHEMBL5186864

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CCOc1ccccc1N1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)c(C(=O)O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186864
Phase Preclinical
Structure Type MOL
InChI Key NUPJMLAQWZNWQU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.37
ALogP
6
HBA
2
HBD
91.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N3O5
MW 475.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.26

Activity Summary

EC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO-K1
CHEMBL614031
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO-K1 EC50 = 20000.0 nM 4.7 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