Compound Detail
CHEMBL1800726
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Basic Information
| ChEMBL ID | CHEMBL1800726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBICTRNYYDTNFX-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
406.9
MW (Da)
4.75
ALogP
7
HBA
1
HBD
75.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| HL-60 CHEMBL383 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Jurkat CHEMBL397 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.89 | 7.89 | 12.8 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.56 | 7.56 | 27.3 | 1 |
| K562 CHEMBL385 | IC50 | 7.44 | 7.44 | 36.1 | 1 |
| A549 CHEMBL392 | IC50 | 7.42 | 7.42 | 37.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1.6 | nM | 8.8 | Antiproliferative activity against human HeLa cells assessed as growth inhibitio... | 21663319 |
| HL-60 | IC50 | = | 2.8 | nM | 8.55 | Antiproliferative activity against human HL60 cells assessed as growth inhibitio... | 21663319 |
| Jurkat | IC50 | = | 2.9 | nM | 8.54 | Antiproliferative activity against human Jurkat cells assessed as growth inhibit... | 21663319 |
| HT-29 | IC50 | = | 12.8 | nM | 7.89 | Antiproliferative activity against human HT-29 cells assessed as growth inhibiti... | 21663319 |
| MCF7 | IC50 | = | 27.3 | nM | 7.56 | Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... | 21663319 |
| K562 | IC50 | = | 36.1 | nM | 7.44 | Antiproliferative activity against human K562 cells assessed as growth inhibitio... | 21663319 |
| A549 | IC50 | = | 37.7 | nM | 7.42 | Antiproliferative activity against human A549 cells assessed as growth inhibitio... | 21663319 |
| Unchecked | IC50 | = | 880.0 | nM | 6.06 | Inhibition of bovine brain tubulin polymerization after 20 mins by turbidimetric... | 21663319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21663319 | 10.1021/jm200392p | Unchecked | 2 |
| 21663319 | 10.1021/jm200392p | HeLa | 1 |
| 21663319 | 10.1021/jm200392p | A549 | 1 |
| 21663319 | 10.1021/jm200392p | HL-60 | 1 |
| 21663319 | 10.1021/jm200392p | Jurkat | 1 |
| 21663319 | 10.1021/jm200392p | K562 | 1 |
| 21663319 | 10.1021/jm200392p | MCF7 | 1 |
| 21663319 | 10.1021/jm200392p | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine