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Compound Detail

CHEMBL163399

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COc1ccc2c(ccc3nc4cccc(C(=O)NCCN(C)C)c4nc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163399
Phase Preclinical
Structure Type MOL
InChI Key GICSPTVTMVUSFH-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.24
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O2
MW 374.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.79

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 7.135 68.0 2
NCI-H69
CHEMBL614805
 IC50 6.85 6.79 141.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COR-L23 IC50 = 68.0 nM 7.17 Cytotoxicity measured using the COR-L23 parental (COR-L23/P) human non small cel... 11806724
COR-L23 IC50 = 79.0 nM 7.1 Cytotoxicity measured with the drug resistant human non small cell lung carcinom... 11806724
NCI-H69 IC50 = 141.0 nM 6.85 Cytotoxicity measured using the H69 parental (H69/P) human small cell lung carci... 11806724
NCI-H69 IC50 = 185.0 nM 6.73 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