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Compound Detail

CHEMBL524009

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COc1cc2c(/C=C/CCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524009
Phase Preclinical
Structure Type MOL
InChI Key UIEFMZSBHIFDGJ-FNORWQNLSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.25
ALogP
6
HBA
0
HBD
53.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O4
MW 430.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.28

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.52 7.37 30.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 6.516 220.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 30.0 nM 7.52 Cytotoxicity against mouse P388 cells after 4 days by MTT method 19303306
P388 IC50 = 60.0 nM 7.22 Cytotoxicity against camptothecin-resistant mouse P388 cells after 4 days by MTT... 19303306
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against camptothecin-resistant human CPT-K5 cells after 4 days by M... 19303306
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Cytotoxicity against human RPMI8402 cells after 4 days by MTT method 19303306
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Cytotoxicity against human KB3-1 cells after 4 days by MTT method 19303306
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Cytotoxicity against BCRP overexpressing human KBH5.0 cells after 4 days by MTT ... 19303306
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Cytotoxicity against MDR1 overexpressing human KBV1 cells after 4 days by MTT me... 19303306

Literature References

PubMed DOI Target Context # Activities
19303306 10.1016/j.bmc.2009.02.023 NON-PROTEIN TARGET 5
19303306 10.1016/j.bmc.2009.02.023 P388 2
19303306 10.1016/j.bmc.2009.02.023 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine