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Compound Detail

CHEMBL79900

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O=C(CCN1CCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79900
Phase Preclinical
Structure Type MOL
InChI Key WQSTTZVZUNIDBE-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.24
ALogP
5
HBA
2
HBD
77.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N5O2
MW 459.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 7 meas. best 5.58
EC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.58 5.58 2600.0 1
A2780
CHEMBL614004
 IC50 5.58 5.58 2650.0 1
SK-OV-3
CHEMBL614925
 IC50 5.58 5.58 2600.0 1
Telomerase reverse transcriptase
CHEMBL2916
 EC50 5.28 5.28 5200.0 1
Telomerase reverse transcriptase
CHEMBL2916
 IC50 5.28 5.28 5200.0 3
CH1
CHEMBL614455
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Cytotoxicity against ovarian carcinoma A2780 cell lines 14521409
A2780 IC50 = 2650.0 nM 5.58 In vitro cytotoxicity against human ovarian carcinoma cell line A2780 using sulf... 10498189
SK-OV-3 IC50 = 2600.0 nM 5.58 In vitro cytotoxicity against human ovarian carcinoma cell line SKOV-3 using sul... 10498189
Telomerase reverse transcriptase EC50 = 5200.0 nM 5.28 Inhibitory activity against human telomerase 14521409
Telomerase reverse transcriptase IC50 = 5200.0 nM 5.28 Inhibitory activity against Telomerase evaluated by TRAP Assay studies. 10579817
Telomerase reverse transcriptase IC50 = 5200.0 nM 5.28 Ability to inhibit human telomerase in a modified cell-free TRAP assay using ext... 10498189
Telomerase reverse transcriptase IC50 = 5200.0 nM 5.28 Inhibition of telomerase in human A2780 cells by TRAP assay 19726112
CH1 IC50 = 8200.0 nM 5.09 In vitro cytotoxicity against human ovarian carcinoma cell line CH1 using sulfor... 10498189

Literature References

PubMed DOI Target Context # Activities
10498189 10.1016/s0960-894x(99)00394-7 DNA polymerase I, thermostable 3
10579817 10.1021/jm990287e Telomerase reverse transcriptase 1
14521409 10.1021/jm0308693 Telomerase reverse transcriptase 1
14521409 10.1021/jm0308693 NON-PROTEIN TARGET 1
14521409 10.1021/jm0308693 Nucleic Acid 1
14521409 10.1021/jm0308693 Homo sapiens 1
10498189 10.1016/s0960-894x(99)00394-7 Telomerase reverse transcriptase 1
10498189 10.1016/s0960-894x(99)00394-7 A2780 1
10498189 10.1016/s0960-894x(99)00394-7 CH1 1
10498189 10.1016/s0960-894x(99)00394-7 SK-OV-3 1
19726112 10.1016/j.ejmech.2009.07.029 Telomerase reverse transcriptase 1
- 10.1007/s00044-011-9594-4 Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine