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Compound Detail

CHEMBL381405

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COc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381405
Phase Preclinical
Structure Type MOL
InChI Key AQAFHJZFWGKCJB-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
4.27
ALogP
9
HBA
2
HBD
103.6
PSA (Ų)
0.44
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 C23H21N5O4
MW 431.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

EC50 1 meas. best 7.64
IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 EC50 7.64 7.64 23.0 1
Tubulin
CHEMBL2095182
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 EC50 = 23.0 nM 7.64 Cell cycle arrest in A431 cells by accumulation at G2/M phase 16377187
Tubulin IC50 = 1600.0 nM 5.8 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