Compound Detail
CHEMBL513742
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Basic Information
| ChEMBL ID | CHEMBL513742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAOQTDDKAQMLOZ-DHZHZOJOSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
3.18
ALogP
4
HBA
1
HBD
61.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| FM3A CHEMBL614297 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| SGC-7901 CHEMBL614909 | IC50 | 4.21 | 4.21 | 61240.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.16 | 4.16 | 69580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 6800.0 | nM | 5.17 | Antiproliferative activity against human HeLa cells after 48 hrs by Coulter coun... | 19250822 |
| CCRF-CEM | IC50 | = | 7600.0 | nM | 5.12 | Antiproliferative activity against human CEM cells after 48 hrs by Coulter count... | 19250822 |
| MOLT-4 | IC50 | = | 8500.0 | nM | 5.07 | Antiproliferative activity against human MOLT4 cells after 48 hrs by Coulter cou... | 19250822 |
| L1210 | IC50 | = | 13000.0 | nM | 4.89 | Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... | 19250822 |
| FM3A | IC50 | = | 29000.0 | nM | 4.54 | Antiproliferative activity against mouse FM3A cells after 48 hrs by Coulter coun... | 19250822 |
| SGC-7901 | IC50 | = | 61240.0 | nM | 4.21 | Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay | - |
| HT-29 | IC50 | = | 69580.0 | nM | 4.16 | Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35278752 | 10.1016/j.ejmech.2022.114244 | Toxoplasma gondii | 3 |
| - | 10.1007/s00044-011-9549-9 | Staphylococcus aureus | 3 |
| - | 10.1007/s00044-011-9549-9 | Escherichia coli | 2 |
| 35278752 | 10.1016/j.ejmech.2022.114244 | HFF | 2 |
| - | 10.1007/s00044-011-9549-9 | Staphylococcus epidermidis | 2 |
| - | 10.1007/s00044-011-9549-9 | Klebsiella pneumoniae | 2 |
| - | 10.1007/s00044-011-9549-9 | Acinetobacter baumannii | 2 |
| - | 10.1007/s00044-011-9549-9 | Pseudomonas aeruginosa | 2 |
| 19250822 | 10.1016/j.bmcl.2009.02.038 | L1210 | 1 |
| - | 10.1007/s00044-011-9549-9 | Enterococcus faecium | 1 |
| - | 10.1007/s00044-011-9549-9 | Enterococcus faecalis | 1 |
| 19250822 | 10.1016/j.bmcl.2009.02.038 | HeLa | 1 |
| 19250822 | 10.1016/j.bmcl.2009.02.038 | CCRF-CEM | 1 |
| - | 10.1007/s00044-011-9549-9 | HT-29 | 1 |
| - | 10.1007/s00044-011-9549-9 | SGC-7901 | 1 |
| 19250822 | 10.1016/j.bmcl.2009.02.038 | MOLT-4 | 1 |
| 19250822 | 10.1016/j.bmcl.2009.02.038 | FM3A | 1 |
Data from ChEMBL 36 via Core Engine