Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL257629

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c(=O)n(CCn3ccnc3)c3c4cc5c(cc4nnc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257629
Phase Preclinical
Structure Type MOL
InChI Key DIFAAMUVGKAQIF-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
2.74
ALogP
10
HBA
0
HBD
102.5
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 C23H19N5O5
MW 445.44
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.66

Activity Summary

IC50 7 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 9.72 8.22 0.2 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.4 6.636 0.4 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 0.19 nM 9.72 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Cytotoxicity against human RPMI-8240 cells 18511275
P388 IC50 = 190.0 nM 6.72 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 380.0 nM 6.42 Cytotoxicity against human KB3-1 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 400.0 nM 6.4 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 18676151
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human multidrug resistant MDR1 overexpressing human KBV1 ce... 18676151
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human multidrug resistant BCRP overexpressing human KBH5.0 ... 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