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Compound Detail

CHEMBL256302

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COc1cc2c(=O)n(CCO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256302
Phase Preclinical
Structure Type MOL
InChI Key YXRFKQOWTSQHMV-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.44
ALogP
8
HBA
1
HBD
92.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O6
MW 394.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.22

Activity Summary

IC50 9 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.52 7.93 0.0 7
P388
CHEMBL389
 IC50 10.52 9.02 0.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.03 nM 10.52 Cytotoxicity against human RPMI-8240 cells 18511275
P388 IC50 = 0.03 nM 10.52 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 0.9 nM 9.05 Cytotoxicity against human camptothecin-resistant P388/CPT45 cells 18511275
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Cytotoxicity against human KB3-1 cells after 4 days after MTT assay 19299037
NON-PROTEIN TARGET IC50 = 30.0 nM 7.52 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 19299037
P388 IC50 = 30.0 nM 7.52 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Cytotoxicity against multidrug resistant human KBV1 cells overexpressing MDR1 af... 19299037
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 19299037
NON-PROTEIN TARGET IC50 = 900.0 nM 6.05 Cytotoxicity against mouse P388/CPT45 cells after 4 days by MTT assay 19299037

Literature References

PubMed DOI Target Context # Activities
19299037 10.1016/j.ejmech.2009.02.004 NON-PROTEIN TARGET 6
18511275 10.1016/j.bmcl.2008.05.005 NON-PROTEIN TARGET 3
18511275 10.1016/j.bmcl.2008.05.005 DNA topoisomerase 1 1
18511275 10.1016/j.bmcl.2008.05.005 P388 1
19299037 10.1016/j.ejmech.2009.02.004 P388 1
19299037 10.1016/j.ejmech.2009.02.004 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine