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Compound Detail

CHEMBL4787025

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COc1cc(OC)cc(N2CCN(C(=O)n3c4ccccc4c(=O)c4ccccc43)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787025
Phase Preclinical
Structure Type MOL
InChI Key DDRLOCXLRZYEMI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
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 -0.59

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.89 7.89 13.0 1
Unchecked
CHEMBL612545
 IC50 6.46 6.46 350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 13.0 nM 7.89 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 33212157
Unchecked IC50 = 350.0 nM 6.46 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 41
33212157 10.1016/j.bmcl.2020.127687 Unchecked 1
33212157 10.1016/j.bmcl.2020.127687 Tubulin beta 1

Data from ChEMBL 36 via Core Engine