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Compound Detail

CHEMBL520145

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

Basic Information

ChEMBL ID CHEMBL520145
Phase Preclinical
Structure Type MOL
InChI Key SSCSKELMHPIZTF-BSYVCWPDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
3.09
ALogP
6
HBA
1
HBD
74.1
PSA (Ų)
0.53
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 C21H23N3O4
MW 381.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 2300.0 nM 5.64 Cytotoxicity against human HeLa 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 A549 1
18502133 10.1016/j.bmc.2008.04.054 HL-60 1

Data from ChEMBL 36 via Core Engine