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

CHEMBL485632

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(CCN(C)CC#N)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485632
Phase Preclinical
Structure Type MOL
InChI Key ZPOBDSSRIWHWEA-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
2.90
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O5
MW 446.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.52 8.52 3.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 7.385 4.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 3.0 nM 8.52 Cytotoxicity against mouse P388 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Cytotoxicity against human RPMI8402 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 5.0 nM 8.3 Cytotoxicity against human KB3-1 cells after MTT assay 18829334
NON-PROTEIN TARGET IC50 = 27.0 nM 7.57 Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ... 18829334
NON-PROTEIN TARGET IC50 = 43.0 nM 7.37 Cytotoxicity against multidrug resistant human KBV-1 cells overexpressing MDR1 a... 18829334
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against camptothecin-resistant and TOP1 deficient mouse P388/CPT45 ... 18829334
NON-PROTEIN TARGET IC50 = 980.0 nM 6.01 Cytotoxicity against camptothecin-resistant human CPT-K5 cells after MTT assay 18829334

Literature References

PubMed DOI Target Context # Activities
18829334 10.1016/j.bmc.2008.09.002 MDA-MB-231 8
18829334 10.1016/j.bmc.2008.09.002 NON-PROTEIN TARGET 6
18829334 10.1016/j.bmc.2008.09.002 DNA topoisomerase 1 1
18829334 10.1016/j.bmc.2008.09.002 P388 1

Data from ChEMBL 36 via Core Engine