Compound Detail
CHEMBL3219765
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Basic Information
| ChEMBL ID | CHEMBL3219765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPHYOXFAYJPCCZ-BQYQJAHWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
299.3
MW (Da)
3.00
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| GTPase KRas CHEMBL2189121 | IC50 | 4.28 | 4.28 | 52970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 9600.0 | nM | 5.02 | Antiproliferative activity against human HT-29 cells by MTS assay | - |
| MDA-MB-231 | IC50 | = | 9700.0 | nM | 5.01 | Antiproliferative activity against human MDA-MB-231 cells by MTS assay | - |
| GTPase KRas | IC50 | = | 52970.0 | nM | 4.28 | Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cel... | 32276831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32276831 | 10.1016/j.bmcl.2020.127144 | GTPase KRas | 2 |
| - | 10.1039/C3MD00077J | MDA-MB-231 | 1 |
| - | 10.1039/C3MD00077J | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine