Compound Detail
CHEMBL79720
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Basic Information
| ChEMBL ID | CHEMBL79720 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIMGSZURBOTPMW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
2.75
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.6
Ki 1 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin beta chain CHEMBL3394 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Tubulin alpha chain CHEMBL3658 | Ki | 4.94 | 4.94 | 11500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.333e-05 | hr | Bos taurus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin beta chain | IC50 | = | 2500.0 | nM | 5.6 | Compound was evaluated for in vitro inhibitory activity against polymerization o... | - |
| Unchecked | IC50 | = | 3800.0 | nM | 5.42 | Concentration was evaluated for its ability to inhibit microtubule assembly and ... | - |
| Tubulin | IC50 | = | 7500.0 | nM | 5.12 | In vitro inhibition of purified bovine brain tubulin polymerisation in the absen... | - |
| Tubulin alpha chain | Ki | = | 11500.0 | nM | 4.94 | Compound was evaluated for its ability to inhibit the binding of [3H]-colchicine... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29023132 | 10.1021/acs.jnatprod.7b00704 | Unchecked | 3 |
| 24881570 | 10.1016/j.bmcl.2014.05.007 | NON-PROTEIN TARGET | 2 |
| 38294341 | 10.1021/acs.jmedchem.3c01775 | Tubulin | 2 |
| - | 10.1016/S0960-894X(01)81034-9 | Tubulin | 1 |
| - | 10.1016/S0960-894X(01)81108-2 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)81108-2 | Tubulin alpha chain | 1 |
| - | 10.1016/S0960-894X(01)81230-0 | Tubulin beta chain | 1 |
| 17497841 | 10.1021/jm061479u | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine