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Compound Detail

CHEMBL140649

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COc1ccc(CNc2nc(NCc3ccc(OC)cc3)c3ncn(C)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140649
Phase Preclinical
Structure Type MOL
InChI Key AIZOQFMMLHFHMM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.60
ALogP
8
HBA
2
HBD
86.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O2
MW 404.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 25000.0 nM 4.6 Inhibition of tubulin polymerization using bovine brain tubulin 11741468

Literature References

PubMed DOI Target Context # Activities
11741468 10.1021/jm010451+ U-937 1
11741468 10.1021/jm010451+ Tubulin 1

Data from ChEMBL 36 via Core Engine