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Compound Detail

CHEMBL31879

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Cc1ccc(C)c2nc3c(C(=O)NCCNCCNCCNC(=O)c4cccc5nc6c(C)ccc(C)c6nc45)cccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31879
Phase Preclinical
Structure Type MOL
InChI Key OZXKYFCRFMKKAX-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

614.8
MW (Da)
4.45
ALogP
8
HBA
4
HBD
133.8
PSA (Ų)
0.12
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38N8O2
MW 614.75
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -0.38

Activity Summary

IC50 8 meas. best 10.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 10.17 10.17 0.1 1
HT-29
CHEMBL384
 IC50 9.82 9.82 0.1 1
U-937
CHEMBL612794
 IC50 9.28 9.28 0.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.22 8.785 0.6 2
Lewis lung carcinoma cell line
CHEMBL614088
 IC50 8.41 8.41 3.9 1
D3F
CHEMBL614153
 IC50 8.19 8.19 6.5 1
P388
CHEMBL389
 IC50 8.08 8.08 8.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 0.067 nM 10.17 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
HT-29 IC50 = 0.15 nM 9.82 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
U-937 IC50 = 0.52 nM 9.28 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
NON-PROTEIN TARGET IC50 = 0.6 nM 9.22 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063
Lewis lung carcinoma cell line IC50 = 3.9 nM 8.41 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063
NON-PROTEIN TARGET IC50 = 4.5 nM 8.35 Concentration of the drug to reduce cell number to 50% of controls in AuxB1 cell... 11311063
D3F IC50 = 6.5 nM 8.19 Concentration of the drug to reduce cell number to 50% of controls in D3F cell l... 11311063
P388 IC50 = 8.3 nM 8.08 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063

Literature References

PubMed DOI Target Context # Activities
11311063 10.1021/jm0003283 Mus musculus 5
11311063 10.1021/jm0003283 Unchecked 4
11311063 10.1021/jm0003283 NON-PROTEIN TARGET 2
11311063 10.1021/jm0003283 P388 1
11311063 10.1021/jm0003283 Lewis lung carcinoma cell line 1
11311063 10.1021/jm0003283 HT-29 1
11311063 10.1021/jm0003283 MOLT-4 1
11311063 10.1021/jm0003283 U-937 1
11311063 10.1021/jm0003283 D3F 1

Data from ChEMBL 36 via Core Engine