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Compound Detail

CHEMBL286237

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CN(C)CCCCNC(=O)c1cccc2c(N)c3ccccc3nc12

Basic Information

ChEMBL ID CHEMBL286237
Phase Preclinical
Structure Type MOL
InChI Key AMFZHKPIXJORQY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.04
ALogP
4
HBA
2
HBD
71.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O
MW 336.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
IC50 6.37 6.37 430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 430.0 nM 6.37 Evaluated for concentration which when added to cultures of L1210 leukemia cells... 3572974
L1210 IC50 = 430.0 nM 6.37 Inhibition of L1210 cell growth by 50% 11831901

Literature References

PubMed DOI Target Context # Activities
3572974 10.1021/jm00388a019 Calf thymus DNA 14
6492078 10.1021/jm00377a017 ADMET 2
3572974 10.1021/jm00388a019 P388 2
11831901 10.1021/jm000473g Nucleic Acid 2
11831901 10.1021/jm000473g Mus musculus 2
6492078 10.1021/jm00377a017 No relevant target 1
6492078 10.1021/jm00377a017 L1210 1
6492078 10.1021/jm00377a017 HCT-8 1
6492078 10.1021/jm00377a017 Mus musculus 1
3572974 10.1021/jm00388a019 L1210 1
3572974 10.1021/jm00388a019 Nucleic Acid 1
11831901 10.1021/jm000473g No relevant target 1
11831901 10.1021/jm000473g L1210 1

Data from ChEMBL 36 via Core Engine