Compound Detail
CHEMBL3746814
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Basic Information
| ChEMBL ID | CHEMBL3746814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTZIWUDPGVXYEI-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
1.00
ALogP
7
HBA
8
HBD
195.1
PSA (Ų)
0.08
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.99 | 5.585 | 1020.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.26 | 5.26 | 5540.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.04 | 5.04 | 9020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1020.0 | nM | 5.99 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 26633734 |
| K562 | IC50 | = | 1650.0 | nM | 5.78 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 26633734 |
| HeLa | IC50 | = | 3270.0 | nM | 5.49 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 26633734 |
| L1210 | IC50 | = | 5540.0 | nM | 5.26 | Antiproliferative activity against mouse L1210 cells after 48 hrs by MTT assay | 26633734 |
| NON-PROTEIN TARGET | IC50 | = | 6530.0 | nM | 5.18 | Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay | 26633734 |
| CCRF-CEM | IC50 | = | 9020.0 | nM | 5.04 | Antiproliferative activity against human CEM cells after 72 hrs by MTT assay | 26633734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26633734 | 10.1021/acs.jmedchem.5b00859 | AGS | 19 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | K562 | 2 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | NON-PROTEIN TARGET | 2 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | DNA topoisomerase 1 | 2 |
| 29140695 | 10.1021/acs.jmedchem.7b00622 | PANC-1 | 2 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | HeLa | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | CCRF-CEM | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | L1210 | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | DNA topoisomerase 2-alpha | 1 |
| 26633734 | 10.1021/acs.jmedchem.5b00859 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 29140695 | 10.1021/acs.jmedchem.7b00622 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine