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Compound Detail

CHEMBL108621

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COc1ccc(-c2c[nH]nc2-c2cc(OC)c(OC)c(OC)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108621
Phase Preclinical
Structure Type MOL
InChI Key FZSKMZZJIONNJA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.36
ALogP
6
HBA
2
HBD
91.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O4
MW 355.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.42

Activity Summary

IC50 4 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 8.08 8.08 8.4 2
Tubulin
CHEMBL2094134
 IC50 5.52 5.52 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 8.4 nM 8.08 In vitro cytotoxicity against colon 26 adenocarcinoma cell line was evaluated. 9873694
Colon 26 IC50 = 8.4 nM 8.08 Cytotoxicity against mouse Colon 26 cells assessed as growth inhibition 31400707
Tubulin IC50 = 3000.0 nM 5.52 Tubulin polymerization inhibitory activity using bovine brain tubulin 9873694
Tubulin IC50 = 3000.0 nM 5.52 Inhibition of bovine brain tubulin polymerization incubated for 15 mins followed... 31400707

Literature References

PubMed DOI Target Context # Activities
9873694 10.1016/s0960-894x(98)00579-4 Colon 26 2
9873694 10.1016/s0960-894x(98)00579-4 Tubulin 1
31400707 10.1016/j.ejmech.2019.111577 Tubulin 1
31400707 10.1016/j.ejmech.2019.111577 Colon 26 1

Data from ChEMBL 36 via Core Engine