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Compound Detail

CHEMBL205122

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c1coc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCCO4)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205122
Phase Preclinical
Structure Type MOL
InChI Key SFTFEWJXGPEFGX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.85
ALogP
9
HBA
2
HBD
107.5
PSA (Ų)
0.51
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 C20H17N5O4
MW 391.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.73

Activity Summary

EC50 1 meas. best 7.35
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 EC50 7.35 7.35 45.0 1
Tubulin
CHEMBL2095182
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 EC50 = 45.0 nM 7.35 Cell cycle arrest in A431 cells by accumulation at G2/M phase 16377187
Tubulin IC50 = 2000.0 nM 5.7 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