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Compound Detail

CHEMBL108518

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COc1ccc(-c2nncn2-c2cc(OC)c(OC)c(OC)c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108518
Phase Preclinical
Structure Type MOL
InChI Key LJEWNMLTAZMRSE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.55
ALogP
8
HBA
1
HBD
93.7
PSA (Ų)
0.68
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 C18H20N4O4
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Colon 26
CHEMBL614466
 IC50 6.08 6.08 840.0 1
Tubulin
CHEMBL2094134
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Colon 26 IC50 = 840.0 nM 6.08 In vitro cytotoxicity against colon 26 adenocarcinoma cell line was evaluated. 9873694
Tubulin IC50 = 4000.0 nM 5.4 Tubulin polymerization inhibitory activity using bovine brain tubulin 9873694

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

Data from ChEMBL 36 via Core Engine