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Compound Detail

CHEMBL162112

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CN(C)CCNC(=O)c1cccc2nc3ccc4ccccc4c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162112
Phase Preclinical
Structure Type MOL
InChI Key ARKCBNOVQCRMQS-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.23
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.46
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 C21H20N4O
MW 344.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.91

Activity Summary

IC50 10 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 8.72 7.4875 1.9 4
Lewis lung carcinoma cell line
CHEMBL614088
 IC50 7.64 7.64 23.0 1
L1210
CHEMBL386
 IC50 7.48 7.48 33.0 1
P388
CHEMBL389
 IC50 7.43 7.43 37.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.03 7.03 93.0 1
COR-L23
CHEMBL613854
 IC50 6.99 6.92 102.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 1.9 nM 8.72 Inhibitory activity against drug resistant H69/LX4 line overexpressing P-glycopr... 11806725
Lewis lung carcinoma cell line IC50 = 23.0 nM 7.64 Inhibitory concentration to reduce cell number to 50% in a panel of cultured, mu... 11806725
L1210 IC50 = 33.0 nM 7.48 Nanomolar concentration required to reduce the growth of L1210 cells in culture ... 3572972
P388 IC50 = 37.0 nM 7.43 Inhibitory activity against murine P388 leukemia (P388) cells. 11806725
NCI-H69 IC50 = 67.0 nM 7.17 Cytotoxicity measured using the H69 parental (H69/P) human small cell lung carci... 11806724
NCI-H69 IC50 = 67.0 nM 7.17 Inhibitory activity against parental human small cell lung carcinoma cell line (... 11806725
NON-PROTEIN TARGET IC50 = 93.0 nM 7.03 Inhibitory concentration to reduce cell number to 50% in a panel of cultured, wi... 11806725
COR-L23 IC50 = 102.0 nM 6.99 Cytotoxicity measured using the COR-L23 parental (COR-L23/P) human non small cel... 11806724
NCI-H69 IC50 = 130.0 nM 6.89 Cytotoxicity measured using the drug resistant, P-glycoprotein (Pgp) expressing ... 11806724
COR-L23 IC50 = 140.0 nM 6.85 Cytotoxicity measured with the drug resistant human non small cell lung carcinom... 11806724

Literature References

PubMed DOI Target Context # Activities
11806724 10.1021/jm010329a NCI-H69 3
11806724 10.1021/jm010329a COR-L23 2
3572972 10.1021/jm00388a017 Calf thymus DNA 2
3572972 10.1021/jm00388a017 P388 2
3572972 10.1021/jm00388a017 Lewis lung carcinoma cell line 2
11806725 10.1021/jm010330+ Unchecked 2
11806725 10.1021/jm010330+ NCI-H69 2
11806724 10.1021/jm010329a ADMET 1
3572972 10.1021/jm00388a017 L1210 1
3572972 10.1021/jm00388a017 No relevant target 1
11806725 10.1021/jm010330+ P388 1
11806725 10.1021/jm010330+ Lewis lung carcinoma cell line 1
11806725 10.1021/jm010330+ NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine