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Compound Detail

CHEMBL30232

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Cc1cccc2nc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30232
Phase Preclinical
Structure Type MOL
InChI Key LABIOTOTDTUUOR-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

585.7
MW (Da)
5.37
ALogP
7
HBA
2
HBD
113.0
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35N7O2
MW 585.71
Aromatic Rings 6
Heavy Atoms 44
NP-Likeness -0.56

Activity Summary

IC50 11 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 9.46 9.46 0.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.24 8.745 0.6 2
HT-29
CHEMBL384
 IC50 8.82 8.82 1.5 1
Lewis lung carcinoma cell line
CHEMBL614088
 IC50 8.8 8.64 1.6 2
D3F
CHEMBL614153
 IC50 8.54 8.54 2.9 1
Jurkat
CHEMBL397
 IC50 8.24 8.24 5.7 1
U-937
CHEMBL612794
 IC50 8.16 8.16 6.9 1
P388
CHEMBL389
 IC50 7.82 7.82 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 0.35 nM 9.46 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
NON-PROTEIN TARGET IC50 = 0.57 nM 9.24 Concentration of the drug to reduce cell number to 50% of controls in AuxB1 cell... 11311063
HT-29 IC50 = 1.5 nM 8.82 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
Lewis lung carcinoma cell line IC50 = 1.6 nM 8.8 Inhibitory activity against Murine Lewis lung carcinoma cells 10753472
D3F IC50 = 2.9 nM 8.54 Concentration of the drug to reduce cell number to 50% of controls in D3F cell l... 11311063
Lewis lung carcinoma cell line IC50 = 3.3 nM 8.48 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063
NON-PROTEIN TARGET IC50 = 5.6 nM 8.25 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063
Jurkat IC50 = 5.7 nM 8.24 Inhibitory activity against wild-type human Jurkat leukemia cells 10753472
U-937 IC50 = 6.9 nM 8.16 Inhibitory concentration of the drug resulting in inhibition of cell growth to 5... 11311063
P388 IC50 = 15.0 nM 7.82 Inhibitory activity against Murine P388 leukemia cells 10753472
P388 IC50 = 15.0 nM 7.82 Inhibitory concentration required to reduce cell number to 50% of control cultur... 11311063

Literature References

PubMed DOI Target Context # Activities
11311063 10.1021/jm0003283 Unchecked 4
11311063 10.1021/jm0003283 NON-PROTEIN TARGET 3
11311063 10.1021/jm0003283 HT-29 2
11311063 10.1021/jm0003283 P388 1
11311063 10.1021/jm0003283 D3F 1
11311063 10.1021/jm0003283 Whole cell line panel 1
11311063 10.1021/jm0003283 HCT-116 1
11311063 10.1021/jm0003283 SK-OV-3 1
11311063 10.1021/jm0003283 CAKI-1 1
11311063 10.1021/jm0003283 MCF7 1
11311063 10.1021/jm0003283 Lewis lung carcinoma cell line 1
10753472 10.1021/jm990423f P388 1
10753472 10.1021/jm990423f Unchecked 1
10753472 10.1021/jm990423f HCT-116 1
10753472 10.1021/jm990423f HT-29 1
10753472 10.1021/jm990423f SK-OV-3 1
10753472 10.1021/jm990423f CAKI-1 1
10753472 10.1021/jm990423f NCI/ADR-RES 1
10753472 10.1021/jm990423f MCF7 1
10753472 10.1021/jm990423f Jurkat 1

Data from ChEMBL 36 via Core Engine