Compound Detail
CHEMBL4213121
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Basic Information
| ChEMBL ID | CHEMBL4213121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOHCKDCVXDSZGM-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
386.8
MW (Da)
4.22
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.53 | 4.53 | 29300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.43 | 4.43 | 37100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.08 | 4.08 | 83100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 15300.0 | nM | 4.82 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 29305189 |
| K562 | IC50 | = | 19200.0 | nM | 4.72 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 29305189 |
| WI-38 | IC50 | = | 26800.0 | nM | 4.57 | Antiproliferative activity against human WI38 cells after 48 hrs by MTT assay | 29305189 |
| HeLa | IC50 | = | 29300.0 | nM | 4.53 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 29305189 |
| HepG2 | IC50 | = | 37100.0 | nM | 4.43 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 29305189 |
| A549 | IC50 | = | 83100.0 | nM | 4.08 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 29305189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29305189 | 10.1016/j.bmcl.2017.12.059 | HepG2 | 1 |
| 29305189 | 10.1016/j.bmcl.2017.12.059 | HeLa | 1 |
| 29305189 | 10.1016/j.bmcl.2017.12.059 | A549 | 1 |
| 29305189 | 10.1016/j.bmcl.2017.12.059 | NCI-H460 | 1 |
| 29305189 | 10.1016/j.bmcl.2017.12.059 | HL-60 | 1 |
| 29305189 | 10.1016/j.bmcl.2017.12.059 | K562 | 1 |
| 29305189 | 10.1016/j.bmcl.2017.12.059 | WI-38 | 1 |
| 29305189 | 10.1016/j.bmcl.2017.12.059 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine