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Compound Detail

CHEMBL132791

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CN(C)CCNC(=O)c1cc2ccccc2c2nc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132791
Phase Preclinical
Structure Type MOL
InChI Key VHRGASTUAXQBLT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
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 -0.98

Activity Summary

IC50 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.77 6.77 170.0 1
NCI-H69
CHEMBL614805
 IC50 6.39 6.34 406.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 170.0 nM 6.77 Nanomolar concentration required to reduce the growth of L1210 cells in culture ... 3572972
NCI-H69 IC50 = 406.0 nM 6.39 In vitro cytotoxicity against human small cell lung carcinoma H69/P. 11814810
NCI-H69 IC50 = 511.0 nM 6.29 In vitro cytotoxicity against multi-drug resistant human small cell lung carcino... 11814810

Literature References

PubMed DOI Target Context # Activities
3572972 10.1021/jm00388a017 Calf thymus DNA 2
3572972 10.1021/jm00388a017 P388 2
3572972 10.1021/jm00388a017 Lewis lung carcinoma cell line 2
11814810 10.1016/s0960-894x(01)00770-3 NCI-H69 2
3572972 10.1021/jm00388a017 L1210 1
3572972 10.1021/jm00388a017 No relevant target 1
11814810 10.1016/s0960-894x(01)00770-3 Unchecked 1

Data from ChEMBL 36 via Core Engine