Compound Detail
CHEMBL287201
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Basic Information
| ChEMBL ID | CHEMBL287201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFCQULJQIZSKEP-UHFFFAOYSA-N |
8
Targets
8
Activities
2
Assay Types
1
PK Parameters
16
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
1.94
ALogP
6
HBA
0
HBD
81.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.94
EC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.94 | 6.94 | 113.8 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.87 | 6.87 | 135.2 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.68 | 6.68 | 210.9 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
| DNA polymerase I, thermostable CHEMBL3564 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.5 | 10^-6/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 113.8 | nM | 6.94 | Antiproliferative activity against human A549 cells by SRB assay | 18243701 |
| HT-29 | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against human HT29 cells by MTT assay | 17035038 |
| MCF7 | IC50 | = | 135.2 | nM | 6.87 | Antiproliferative activity against human MCF7 cells by SRB assay | 18243701 |
| WI-38 | IC50 | = | 210.9 | nM | 6.68 | Antiproliferative activity against human WI38 cells by SRB assay | 18243701 |
| NCI-H460 | IC50 | = | 420.0 | nM | 6.38 | Cytotoxicity against human H460 cells by MTT assay | 17035038 |
| Telomerase reverse transcriptase | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of telomerase in JR8 cell extract by TRAP assay | 17035038 |
| Unchecked | EC50 | = | 6000.0 | nM | 5.22 | Inhibition of telomerase (unknown origin) incubated for 60 mins at 30 degC follo... | 24726302 |
| DNA polymerase I, thermostable | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of Taq polymerase | 17035038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26081762 | 10.1016/j.bmc.2015.05.046 | Calf thymus DNA | 20 |
| 24726302 | 10.1016/j.bmc.2014.03.034 | Unchecked | 18 |
| 26081762 | 10.1016/j.bmc.2015.05.046 | Unchecked | 8 |
| 24726302 | 10.1016/j.bmc.2014.03.034 | Nucleic Acid | 6 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | Unchecked | 2 |
| 2441055 | 10.1021/jm00391a025 | Nucleic Acid | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | DNA polymerase I, thermostable | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | NCI-H460 | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | HT-29 | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | Telomerase reverse transcriptase | 1 |
| 17035038 | 10.1016/j.bmc.2006.09.029 | Unchecked | 1 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | DNA | 1 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | MCF7 | 1 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | A549 | 1 |
| 18243701 | 10.1016/j.bmcl.2008.01.050 | WI-38 | 1 |
| 24726302 | 10.1016/j.bmc.2014.03.034 | Calf thymus DNA | 1 |
Data from ChEMBL 36 via Core Engine