Compound Detail
CHEMBL5396880
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Basic Information
| ChEMBL ID | CHEMBL5396880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMFQXLJLQQHLIU-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
4.35
ALogP
4
HBA
1
HBD
67.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MEL-28 CHEMBL614919 | IC50 | 5.57 | 5.57 | 2690.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.42 | 5.42 | 3840.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.25 | 5.25 | 5650.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.16 | 5.16 | 6980.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.75 | 4.75 | 17890.0 | 1 |
| NRK-52E CHEMBL4483282 | IC50 | 4.27 | 4.27 | 53820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MEL-28 | IC50 | = | 2690.0 | nM | 5.57 | Anticancer activity against human SK-MEL-28 cells assessed as inhibition in cell... | 37797804 |
| B16-F10 | IC50 | = | 3100.0 | nM | 5.51 | Anticancer activity against mouse B16-F10 cells assessed as inhibition in cell g... | 37797804 |
| A549 | IC50 | = | 3840.0 | nM | 5.42 | Anticancer activity against human A549 cells assessed as inhibition in cell grow... | 37797804 |
| Tubulin | IC50 | = | 5650.0 | nM | 5.25 | Inhibition of tubulin polymerization (unknown origin) incubated for 1 hr | 37797804 |
| HCT-116 | IC50 | = | 6980.0 | nM | 5.16 | Anticancer activity against human HCT-116 cells assessed as inhibition in cell g... | 37797804 |
| MCF7 | IC50 | = | 17890.0 | nM | 4.75 | Anticancer activity against human MCF7 cells assessed as inhibition in cell grow... | 37797804 |
| NRK-52E | IC50 | = | 53820.0 | nM | 4.27 | Cytotoxicity against NRK-52E cells assessed as inhibition in cell growth measure... | 37797804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37797804 | 10.1016/j.bmcl.2023.129494 | SK-MEL-28 | 41 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | Tubulin | 7 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | ADMET | 4 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | HCT-116 | 1 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | B16-F10 | 1 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | A549 | 1 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | MCF7 | 1 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | NRK-52E | 1 |
| 37797804 | 10.1016/j.bmcl.2023.129494 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine