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Compound Detail

CHEMBL33618

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O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33618
Phase Preclinical
Structure Type MOL
InChI Key GUSIRLMAICXUKB-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
4.09
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N4O4
MW 516.64
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.72 6.72 190.0 1
A2780
CHEMBL614004
 IC50 5.89 5.89 1300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.77 5.735 1700.0 2
SK-OV-3
CHEMBL614925
 IC50 5.4 5.4 4000.0 1
Telomerase reverse transcriptase
CHEMBL2916
 IC50 5.35 5.35 4500.0 2
CH1
CHEMBL614455
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 190.0 nM 6.72 In vitro extracellular concentration required to reduce cell population to 50% a... 1573635
A2780 IC50 = 1300.0 nM 5.89 In vitro cytotoxicity against A2780 ovarian cells using the sulforhodamine B(SRB... 9822556
NON-PROTEIN TARGET IC50 = 1700.0 nM 5.77 In vitro extracellular concentration required to reduce cell population to 50% a... 1573635
NON-PROTEIN TARGET IC50 = 2000.0 nM 5.7 In vitro extracellular concentration required to reduce cell population to 50% a... 1573635
SK-OV-3 IC50 = 4000.0 nM 5.4 In vitro cytotoxicity against SKOV-3 ovarian cells using the sulforhodamine B(SR... 9822556
Telomerase reverse transcriptase IC50 = 4500.0 nM 5.35 Inhibitory activity of telomerase was measured using the TRAP assay. 9822556
Telomerase reverse transcriptase IC50 = 4500.0 nM 5.35 Inhibitory activity against Telomerase evaluated by TRAP Assay studies. 10579817
CH1 IC50 = 5900.0 nM 5.23 In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) ... 9822556

Literature References

PubMed DOI Target Context # Activities
1573635 10.1021/jm00086a010 Nucleic Acid 6
9822556 10.1021/jm981067o DNA polymerase I, thermostable 3
1573635 10.1021/jm00086a010 NON-PROTEIN TARGET 2
1573635 10.1021/jm00086a010 L1210 1
1573635 10.1021/jm00086a010 No relevant target 1
9822556 10.1021/jm981067o A2780 1
9822556 10.1021/jm981067o CH1 1
9822556 10.1021/jm981067o SK-OV-3 1
9822556 10.1021/jm981067o Telomerase reverse transcriptase 1
10579817 10.1021/jm990287e Telomerase reverse transcriptase 1
- 10.1007/s00044-011-9594-4 Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine