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

CHEMBL485382

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
C#CCN(CC)CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485382
Phase Preclinical
Structure Type MOL
InChI Key ISJINKDMRWQIDV-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
3.40
ALogP
8
HBA
0
HBD
75.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N3O5
MW 459.50
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.72

Activity Summary

IC50 6 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.77 6.906 17.0 5
P388
CHEMBL389
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 17.0 nM 7.77 Cytotoxicity against human RPMI8402 cells after MTT assay 18829334
P388 IC50 = 35.0 nM 7.46 Cytotoxicity against mouse P388 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Cytotoxicity against human KB3-1 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against multidrug resistant human KBV-1 cells overexpressing MDR1 a... 18829334
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 18829334
NON-PROTEIN TARGET IC50 = 2300.0 nM 5.64 Cytotoxicity against camptothecin-resistant and TOP1 deficient mouse P388/CPT45 ... 18829334

Literature References

PubMed DOI Target Context # Activities
18829334 10.1016/j.bmc.2008.09.002 MDA-MB-231 7
18829334 10.1016/j.bmc.2008.09.002 NON-PROTEIN TARGET 6
18829334 10.1016/j.bmc.2008.09.002 P388 1
18829334 10.1016/j.bmc.2008.09.002 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine