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

CHEMBL350096

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
CN(C)CCNC(=O)c1cccc2nc3ccc4cc(O)ccc4c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350096
Phase Preclinical
Structure Type MOL
InChI Key OILTZLPWVIBSIT-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.93
ALogP
5
HBA
2
HBD
78.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O2
MW 360.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.49

Activity Summary

IC50 4 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COR-L23
CHEMBL613854
 IC50 7.17 7.095 67.0 2
NCI-H69
CHEMBL614805
 IC50 6.96 6.835 109.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COR-L23 IC50 = 67.0 nM 7.17 Cytotoxicity measured using the COR-L23 parental (COR-L23/P) human non small cel... 11806724
COR-L23 IC50 = 96.0 nM 7.02 Cytotoxicity measured with the drug resistant human non small cell lung carcinom... 11806724
NCI-H69 IC50 = 109.0 nM 6.96 Cytotoxicity measured using the H69 parental (H69/P) human small cell lung carci... 11806724
NCI-H69 IC50 = 193.0 nM 6.71 Cytotoxicity measured using the drug resistant, P-glycoprotein (Pgp) expressing ... 11806724

Literature References

PubMed DOI Target Context # Activities
11806724 10.1021/jm010329a NCI-H69 3
11806724 10.1021/jm010329a COR-L23 2
11806724 10.1021/jm010329a ADMET 1

Data from ChEMBL 36 via Core Engine