Compound Detail
CHEMBL427543
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Basic Information
| ChEMBL ID | CHEMBL427543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGAJMSRLYVWIPH-FNORWQNLSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
3.20
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| KB CHEMBL398 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| B16 CHEMBL381 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Tubulin beta-1 chain CHEMBL1915 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.565 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human K562 cells after 5 days by MTT assay | 19837593 |
| KB | IC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against human KB cells after 72 hrs by MTS assay | 19013795 |
| B16 | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against Mus musculus (mouse) B16 cells after 3 days by MTT assay | - |
| Tubulin beta-1 chain | IC50 | = | 2000.0 | nM | 5.7 | Concentration required for 50% inhibition of tubulin polymerization | 15658859 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of tubulin assembly by Woods method | 19837593 |
| Unchecked | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of tubulin assembly | 19013795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19837593 | 10.1016/j.bmc.2009.09.039 | K562 | 4 |
| 19013795 | 10.1016/j.bmcl.2008.10.126 | KB | 2 |
| 19013795 | 10.1016/j.bmcl.2008.10.126 | Unchecked | 2 |
| 19837593 | 10.1016/j.bmc.2009.09.039 | Unchecked | 2 |
| 20167484 | 10.1016/j.bmcl.2010.01.113 | Angiotensin-converting enzyme | 2 |
| 15658859 | 10.1021/jm049444m | Tubulin beta-1 chain | 1 |
| 19013795 | 10.1016/j.bmcl.2008.10.126 | HL-60 | 1 |
| 19013795 | 10.1016/j.bmcl.2008.10.126 | Leishmania donovani | 1 |
| 19013795 | 10.1016/j.bmcl.2008.10.126 | Leishmania amazonensis | 1 |
| 21782455 | 10.1016/j.bmc.2011.06.085 | Angiotensin-converting enzyme | 1 |
| - | 10.1007/s00044-004-0122-7 | B16 | 1 |
Data from ChEMBL 36 via Core Engine