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Compound Detail

CHEMBL1688345

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c1cnc(NCc2ccc3c(c2)OCO3)c(-c2nnc(Nc3ccc4c(c3)OCO4)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1688345
Phase Preclinical
Structure Type MOL
InChI Key XUAUAOWPEHFUBI-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
3.94
ALogP
10
HBA
2
HBD
112.8
PSA (Ų)
0.47
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 C22H17N5O5
MW 431.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.20

Activity Summary

EC50 1 meas. best 6.28
IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 EC50 6.28 6.28 520.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 EC50 = 520.0 nM 6.28 Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase aft... 24900236
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of bovine tubulin polymerization after 30 mins by turbidity assay 24900236

Literature References

PubMed DOI Target Context # Activities
24900236 10.1021/ml1001568 Vascular endothelial growth factor receptor 2 2
24900236 10.1021/ml1001568 Unchecked 1
24900236 10.1021/ml1001568 A-431 1

Data from ChEMBL 36 via Core Engine