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Compound Detail

CHEMBL509379

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COc1cc2cc(/C=C/CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509379
Phase Preclinical
Structure Type MOL
InChI Key RAKCXELOXDTSKA-AATRIKPKSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.86
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N2O4
MW 416.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 0.04

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.52 7.016 30.0 5
P388
CHEMBL389
 IC50 7.4 6.93 40.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against human KB3-1 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 35.0 nM 7.46 Cytotoxicity against human RPMI8402 cells by MTT method 18771930
P388 IC50 = 40.0 nM 7.4 Cytotoxicity against mouse P388 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Cytotoxicity against human KBH5.0 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 330.0 nM 6.48 Cytotoxicity against human KBV1 cells by MTT method 18771930
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Cytotoxicity against camptothecin-resistant human CPT-K5 cells by MTT method 18771930
P388 IC50 = 350.0 nM 6.46 Cytotoxicity against camptothecin-resistant mouse P388 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