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Compound Detail

CHEMBL165982

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CN(C)CCNC(=O)c1cccc2nc3ccc4c(O)cccc4c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL165982
Phase Preclinical
Structure Type MOL
InChI Key GWJPZWOHTIHLBX-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 -0.58

Activity Summary

IC50 4 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COR-L23
CHEMBL613854
 IC50 7.82 7.795 15.0 2
NCI-H69
CHEMBL614805
 IC50 7.46 7.39 35.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COR-L23 IC50 = 15.0 nM 7.82 Cytotoxicity measured using the COR-L23 parental (COR-L23/P) human non small cel... 11806724
COR-L23 IC50 = 17.0 nM 7.77 Cytotoxicity measured with the drug resistant human non small cell lung carcinom... 11806724
NCI-H69 IC50 = 35.0 nM 7.46 Cytotoxicity measured using the H69 parental (H69/P) human small cell lung carci... 11806724
NCI-H69 IC50 = 48.0 nM 7.32 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