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Compound Detail

CHEMBL383751

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COc1ccc(Nc2nnc(-c3cccnc3NCc3ccccn3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383751
Phase Preclinical
Structure Type MOL
InChI Key OUTHBYHFXYGLSP-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.89
ALogP
8
HBA
2
HBD
98.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N6O2
MW 374.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.69

Activity Summary

EC50 1 meas. best 7.7
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 EC50 7.7 7.7 20.0 1
Tubulin
CHEMBL2095182
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 EC50 = 20.0 nM 7.7 Cell cycle arrest in A431 cells by accumulation at G2/M phase 16377187
Tubulin IC50 = 1500.0 nM 5.82 Inhibition of tubulin polymerization 16377187

Literature References

PubMed DOI Target Context # Activities
16377187 10.1016/j.bmcl.2005.11.094 Tubulin 1
16377187 10.1016/j.bmcl.2005.11.094 A-431 1

Data from ChEMBL 36 via Core Engine