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Compound Detail

CHEMBL4785373

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COc1ccc2c(c1)c(=O)c1ccccc1n2C(=O)N1CCN(c2ccccc2OC)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785373
Phase Preclinical
Structure Type MOL
InChI Key RUPTVKSZCFXVGE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.96
ALogP
6
HBA
0
HBD
64.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N3O4
MW 443.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 33212157
Unchecked IC50 = 3500.0 nM 5.46 Inhibition of porcine brain tubulin polymerization assessed as reduction in tubu... 33212157

Literature References

PubMed DOI Target Context # Activities
33212157 10.1016/j.bmcl.2020.127687 K562 1
33212157 10.1016/j.bmcl.2020.127687 Unchecked 1

Data from ChEMBL 36 via Core Engine