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Compound Detail

CHEMBL257572

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

Basic Information

ChEMBL ID CHEMBL257572
Phase Preclinical
Structure Type MOL
InChI Key FGBHWIZJEJBUHZ-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
0.15
ALogP
12
HBA
4
HBD
157.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O8
MW 498.49
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.20

Activity Summary

IC50 11 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 10.4 7.7733 0.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.19 7.4538 0.1 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 0.04 nM 10.4 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 0.065 nM 10.19 Cytotoxicity against human RPMI-8240 cells 18511275
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human camptothecin-resistant P388/CPT45 cells 18511275
NON-PROTEIN TARGET IC50 = 5.7 nM 8.24 Cytotoxicity against human camptothecin-resistant CPT-K5 cells 18511275
P388 IC50 = 40.0 nM 7.4 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human KB3-1 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 65.0 nM 7.19 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 280.0 nM 6.55 Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce... 18676151
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ... 18676151
P388 IC50 = 3000.0 nM 5.52 Cytotoxicity against mouse CPT45-resistant topoisomerase 1-deficient P388 cells ... 18676151
NON-PROTEIN TARGET IC50 = 5700.0 nM 5.24 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