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Compound Detail

CHEMBL350147

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CN(C)CCNC(=O)c1cccc2nc3ccc4c(O)nccc4c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350147
Phase Preclinical
Structure Type MOL
InChI Key LPEOTLMZRKHBID-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
2.33
ALogP
6
HBA
2
HBD
91.2
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 C20H19N5O2
MW 361.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 8.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 8.98 7.93 1.1 2
P388
CHEMBL389
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 1.05 nM 8.98 Inhibitory activity against drug resistant H69/LX4 line overexpressing P-glycopr... 11806725
P388 IC50 = 31.0 nM 7.51 Inhibitory activity against murine P388 leukemia (P388) cells. 11806725
NCI-H69 IC50 = 133.0 nM 6.88 Inhibitory activity against parental human small cell lung carcinoma cell line (... 11806725

Literature References

PubMed DOI Target Context # Activities
11806725 10.1021/jm010330+ NCI-H69 2
11806725 10.1021/jm010330+ P388 1

Data from ChEMBL 36 via Core Engine