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Compound Detail

CHEMBL351239

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CN(C)CCNC(=O)c1cccc2nc3ccc4c(ccn4C)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351239
Phase Preclinical
Structure Type MOL
InChI Key VAFAKEIDCNCWAF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.57
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.58
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 C20H21N5O
MW 347.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H69
CHEMBL614805
 IC50 8.77 7.755 1.7 2
P388
CHEMBL389
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H69 IC50 = 1.7 nM 8.77 Inhibitory activity against drug resistant H69/LX4 line overexpressing P-glycopr... 11806725
NCI-H69 IC50 = 183.0 nM 6.74 Inhibitory activity against parental human small cell lung carcinoma cell line (... 11806725
P388 IC50 = 220.0 nM 6.66 Inhibitory activity against murine P388 leukemia (P388) cells. 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