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Compound Detail

CHEMBL1643915

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COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(N)c3c(=O)c2OC)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643915
Phase Preclinical
Structure Type MOL
InChI Key KCMVBWJPCGQXAP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
2.67
ALogP
9
HBA
2
HBD
128.4
PSA (Ų)
0.60
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 C20H22N2O7
MW 402.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.79

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.89 6.89 128.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 128.0 nM 6.89 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21146994
Unchecked IC50 = 24000.0 nM 4.62 Inhibition of sheep brain tubulin polymerization at 2x10'-5 M after 5 mins 21146994

Literature References

PubMed DOI Target Context # Activities
21146994 10.1016/j.bmc.2010.11.035 Unchecked 2
21146994 10.1016/j.bmc.2010.11.035 KB 2
21146994 10.1016/j.bmc.2010.11.035 HL-60 1

Data from ChEMBL 36 via Core Engine