Compound Detail
CHEMBL246600
COMBRETASTATIN Phase I
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Phase I
Basic Information
| ChEMBL ID | CHEMBL246600 |
| Name | COMBRETASTATIN |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | LGZKGOGODCLQHG-CYBMUJFWSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
5
Known Names
1
Indications
Molecular Properties
334.4
MW (Da)
2.70
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Neoplasms
Activity Summary
IC50 8 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SiHa CHEMBL612542 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| IMR-32 CHEMBL614585 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.47 | 5.465 | 3400.0 | 2 |
| PANC-1 CHEMBL614139 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SiHa | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human SiHa cells after 48 hrs by SRB assay | 28419927 |
| MDA-MB-231 | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by SRB as... | 28419927 |
| IMR-32 | IC50 | = | 2400.0 | nM | 5.62 | Antiproliferative activity against human IMR32 cells after 48 hrs by SRB assay | 28419927 |
| NON-PROTEIN TARGET | IC50 | = | 3400.0 | nM | 5.47 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 28038941 |
| NON-PROTEIN TARGET | IC50 | = | 3460.0 | nM | 5.46 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 28038941 |
| PANC-1 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human PANC1 cells after 48 hrs by SRB assay | 28419927 |
| Tubulin | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of tubulin polymerization | 17889536 |
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of tubulin polymerization | 20161135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27688193 | 10.1016/j.ejmech.2016.09.062 | NON-PROTEIN TARGET | 6 |
| 3668557 | 10.1021/np50051a008 | NON-PROTEIN TARGET | 3 |
| 3598594 | 10.1021/np50049a016 | Unchecked | 2 |
| 3668557 | 10.1021/np50051a008 | P388 | 2 |
| 28038941 | 10.1016/j.bmc.2016.12.019 | NON-PROTEIN TARGET | 2 |
| 17889536 | 10.1016/j.bmcl.2007.08.075 | Tubulin | 1 |
| 20161135 | 10.1021/np800635h | P388 | 1 |
| 20161135 | 10.1021/np800635h | Unchecked | 1 |
| 25827522 | 10.1016/j.bmcl.2015.03.032 | HeLa | 1 |
| 25827522 | 10.1016/j.bmcl.2015.03.032 | MDA-MB-231 | 1 |
| 25827522 | 10.1016/j.bmcl.2015.03.032 | NON-PROTEIN TARGET | 1 |
| 25827522 | 10.1016/j.bmcl.2015.03.032 | A549 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | SiHa | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | PANC-1 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | MDA-MB-231 | 1 |
| 28419927 | 10.1016/j.ejmech.2017.04.016 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine