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Compound Detail

CHEMBL452855

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COc1cc2cc(C(N)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452855
Phase Preclinical
Structure Type MOL
InChI Key ZAYUCKJFGJLZBW-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.39
ALogP
6
HBA
1
HBD
92.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N2O5
MW 376.37
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.07

Activity Summary

IC50 5 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.46 7.46 35.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.26 6.52 55.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 35.0 nM 7.46 Cytotoxicity against mouse P388 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 55.0 nM 7.26 Cytotoxicity against human KB3-1 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 140.0 nM 6.85 Cytotoxicity against human RPMI8402 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Cytotoxicity against human KBV1 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Cytotoxicity against human KBH5.0 cells by MTT method 18771930

Literature References

PubMed DOI Target Context # Activities
18771930 10.1016/j.bmc.2008.08.018 NON-PROTEIN TARGET 5
18771930 10.1016/j.bmc.2008.08.018 P388 2
18771930 10.1016/j.bmc.2008.08.018 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine