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Compound Detail

CHEMBL256099

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COc1cc2c(=O)n(CCO)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256099
Phase Preclinical
Structure Type MOL
InChI Key VGRFSXFDWJAOGM-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
1.84
ALogP
9
HBA
1
HBD
104.9
PSA (Ų)
0.52
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 C20H17N3O6
MW 395.37
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.26

Activity Summary

IC50 11 meas. best 10.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 10.92 8.3333 0.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.89 8.215 0.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 0.012 nM 10.92 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 0.013 nM 10.89 Cytotoxicity against human RPMI-8240 cells 18511275
NON-PROTEIN TARGET IC50 = 0.7 nM 9.15 Cytotoxicity against human camptothecin-resistant P388/CPT45 cells 18511275
NON-PROTEIN TARGET IC50 = 1.3 nM 8.89 Cytotoxicity against human camptothecin-resistant CPT-K5 cells 18511275
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Cytotoxicity against human KB3-1 cells after 4 days by MTT assay 18676151
P388 IC50 = 12.0 nM 7.92 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 13.0 nM 7.89 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 18.0 nM 7.75 Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce... 18676151
NON-PROTEIN TARGET IC50 = 55.0 nM 7.26 Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ... 18676151
P388 IC50 = 700.0 nM 6.16 Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ... 18676151
NON-PROTEIN TARGET IC50 = 1300.0 nM 5.89 Cytotoxicity against human camptothecin-resistant CPT-K5 cells after 4 days by M... 18676151

Literature References

PubMed DOI Target Context # Activities
18676151 10.1016/j.bmc.2008.06.046 NON-PROTEIN TARGET 5
18511275 10.1016/j.bmcl.2008.05.005 NON-PROTEIN TARGET 3
18676151 10.1016/j.bmc.2008.06.046 P388 2
18511275 10.1016/j.bmcl.2008.05.005 DNA topoisomerase 1 1
18511275 10.1016/j.bmcl.2008.05.005 P388 1
18676151 10.1016/j.bmc.2008.06.046 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine