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

CHEMBL257361

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(CCNC(CO)(CO)CO)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL257361
Phase Preclinical
Structure Type MOL
InChI Key ZHQXCIQTXSVKQD-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

497.5
MW (Da)
0.75
ALogP
11
HBA
4
HBD
144.5
PSA (Ų)
0.24
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 C25H27N3O8
MW 497.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.17

Activity Summary

IC50 11 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.48 6.81 0.3 9
P388
CHEMBL389
 IC50 9.48 7.98 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.33 nM 9.48 Cytotoxicity against human RPMI-8240 cells 18511275
P388 IC50 = 0.33 nM 9.48 Cytotoxicity against human P388 cells 18511275
NON-PROTEIN TARGET IC50 = 3.5 nM 8.46 Cytotoxicity against human camptothecin-resistant P388/CPT45 cells 18511275
NON-PROTEIN TARGET IC50 = 7.0 nM 8.15 Cytotoxicity against human camptothecin-resistant CPT-K5 cells 18511275
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against human KB3-1 cells after 4 days after MTT assay 19299037
NON-PROTEIN TARGET IC50 = 330.0 nM 6.48 Cytotoxicity against human RPMI8402 cells after 4 days by MTT assay 19299037
P388 IC50 = 330.0 nM 6.48 Cytotoxicity against mouse P388 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Cytotoxicity against multidrug resistant human KBV1 cells overexpressing MDR1 af... 19299037
NON-PROTEIN TARGET IC50 = 1800.0 nM 5.75 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 19299037
NON-PROTEIN TARGET IC50 = 3500.0 nM 5.46 Cytotoxicity against mouse P388/CPT45 cells after 4 days by MTT assay 19299037
NON-PROTEIN TARGET IC50 = 7000.0 nM 5.16 Cytotoxicity against human CPT-K5 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