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Compound Detail

CHEMBL381961

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c1cnc(NCc2cnccn2)c(-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381961
Phase Preclinical
Structure Type MOL
InChI Key XQILMMKYIMXETA-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
3.05
ALogP
10
HBA
2
HBD
120.1
PSA (Ų)
0.50
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 C20H17N7O3
MW 403.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.72

Activity Summary

EC50 1 meas. best 7.51
IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 EC50 7.51 7.51 31.0 1
Tubulin
CHEMBL2095182
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 EC50 = 31.0 nM 7.51 Cell cycle arrest in A431 cells by accumulation at G2/M phase 16377187
Tubulin IC50 = 2200.0 nM 5.66 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