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Compound Detail

CHEMBL428603

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COc1cc2c(=O)n(CCn3ccnc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428603
Phase Preclinical
Structure Type MOL
InChI Key APDXFXXOVBLTHB-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
3.35
ALogP
9
HBA
0
HBD
89.6
PSA (Ų)
0.38
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 C24H20N4O5
MW 444.45
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.63

Activity Summary

IC50 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 9.7 8.2 0.2 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.68 7.034 0.2 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 0.2 nM 9.7 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 0.21 nM 9.68 Cytotoxicity against human RPMI-8240 cells 18511275
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Cytotoxicity against human KB3-1 cells after 4 days after MTT assay 19299037
P388 IC50 = 200.0 nM 6.7 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 580.0 nM 6.24 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 19299037
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Cytotoxicity against multidrug resistant human KBV1 cells overexpressing MDR1 af... 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