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Compound Detail

CHEMBL1643916

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COc1ccc(-c2oc3c(OC)c(OC)c(OC)cc3c(=O)c2OC)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1643916
Phase Preclinical
Structure Type MOL
InChI Key RIIPYJYRBOQZEW-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.09
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.64
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 C20H21NO7
MW 387.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.67

Activity Summary

IC50 3 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.11 7.11 78.0 2
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 78.0 nM 7.11 Cytotoxicity against human KB cells after 72 hrs by MTS assay 21146994
KB IC50 = 78.0 nM 7.11 Cytotoxicity against human KB cells after 72 hrs by MTS assay 22257529
Unchecked IC50 = 12000.0 nM 4.92 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
22257529 10.1016/j.bmc.2011.12.038 KB 2
21146994 10.1016/j.bmc.2010.11.035 HL-60 1

Data from ChEMBL 36 via Core Engine