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Compound Detail

CHEMBL162781

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COc1cccc2c1ccc1nc3cccc(C(=O)N[C@H](C)CN(C)C)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162781
Phase Preclinical
Structure Type MOL
InChI Key ACAXGYADTLFREX-CQSZACIVSA-N
3
Targets
7
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.62
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.42
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 C23H24N4O2
MW 388.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

IC50 7 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 8.92 7.935 1.2 4
P388
CHEMBL389
 IC50 8.0 8.0 10.0 1
COR-L23
CHEMBL613854
 IC50 8.0 7.96 10.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1066.67 ng.hr.mL-1 Mus musculus
AUC 2600.0 ng.hr.mL-1 Mus musculus
AUC 1900.0 ng.hr.mL-1 Mus musculus
Cl 6.3 ml min-1 Mus musculus
Cl 6.4 ml min-1 Mus musculus
Cmax 2059.36 nM Mus musculus
Cmax 7465.18 nM Mus musculus
Cmax 900.97 nM Mus musculus
F 72.0 % Mus musculus
Vss 1.3 l Mus musculus
Vss 1.9 l Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 1.2 nM 8.92 Inhibitory activity against drug resistant H69/LX4 line overexpressing P-glycopr... 11806725
COR-L23 IC50 = 10.1 nM 8.0 Cytotoxicity measured using the COR-L23 parental (COR-L23/P) human non small cel... 11806724
P388 IC50 = 10.0 nM 8.0 Inhibitory activity against murine P388 leukemia (P388) cells. 11806725
COR-L23 IC50 = 12.1 nM 7.92 Cytotoxicity measured with the drug resistant human non small cell lung carcinom... 11806724
NCI-H69 IC50 = 23.0 nM 7.64 Cytotoxicity measured using the H69 parental (H69/P) human small cell lung carci... 11806724
NCI-H69 IC50 = 23.0 nM 7.64 Inhibitory activity against parental human small cell lung carcinoma cell line (... 11806725
NCI-H69 IC50 = 29.0 nM 7.54 Cytotoxicity measured using the drug resistant, P-glycoprotein (Pgp) expressing ... 11806724

Literature References

PubMed DOI Target Context # Activities
11806724 10.1021/jm010329a Mus musculus 14
11806724 10.1021/jm010329a NCI-H69 3
11806724 10.1021/jm010329a COR-L23 2
11806725 10.1021/jm010330+ NCI-H69 2
11806724 10.1021/jm010329a ADMET 1
11806725 10.1021/jm010330+ P388 1

Data from ChEMBL 36 via Core Engine