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Compound Detail

CHEMBL3770660

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COc1cc2c(c(OC)c1OC)-c1cc3c(ccn3C)cc1C(OC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770660
Phase Preclinical
Structure Type MOL
InChI Key LANVGWBANAFERE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.42
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO5
MW 395.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.92

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJAB
CHEMBL613536
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 6.9 6.9 125.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJAB IC50 = 10.0 nM 8.0 Antiproliferative activity against human BJAB cells after 24 hrs by CASY cell co... -
Unchecked IC50 = 125.0 nM 6.9 Inhibition of sheep tubulin polymerization by fluorescence based assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C5MD00320B BJAB 19
- 10.1039/C5MD00320B Unchecked 2

Data from ChEMBL 36 via Core Engine