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Compound Detail

CHEMBL519245

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COc1cc(C(OC(C)=O)c2ccc3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519245
Phase Preclinical
Structure Type MOL
InChI Key MJIZVVHDVMJOHO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.86
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.62
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 C21H23NO5
MW 369.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.02

Activity Summary

IC50 3 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.19 8.19 6.4 1
HL-60
CHEMBL383
 IC50 6.62 6.62 240.0 1
HT-29
CHEMBL384
 IC50 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 6.4 nM 8.19 Cytotoxicity against human HeLa cells after 72 hrs by XTT method 18502133
HL-60 IC50 = 240.0 nM 6.62 Cytotoxicity against human HL60 cells after 72 hrs by XTT method 18502133
HT-29 IC50 = 260.0 nM 6.58 Cytotoxicity against human HT29 cells after 72 hrs by XTT method 18502133

Literature References

PubMed DOI Target Context # Activities
18502133 10.1016/j.bmc.2008.04.054 Unchecked 1
18502133 10.1016/j.bmc.2008.04.054 HeLa 1
18502133 10.1016/j.bmc.2008.04.054 HT-29 1
18502133 10.1016/j.bmc.2008.04.054 A549 1
18502133 10.1016/j.bmc.2008.04.054 HL-60 1

Data from ChEMBL 36 via Core Engine