Compound Detail
CHEMBL4129059
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Basic Information
| ChEMBL ID | CHEMBL4129059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUMKNGYCIYBLCF-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
454.3
MW (Da)
4.56
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16-F10 CHEMBL612656 | IC50 | 5.35 | 5.35 | 4510.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7220.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.03 | 5.03 | 9390.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.93 | 4.93 | 11750.0 | 1 |
| L132 CHEMBL613999 | IC50 | 4.82 | 4.82 | 15180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16-F10 | IC50 | = | 4510.0 | nM | 5.35 | Cytotoxicity in mouse B16/F10 cells assessed as reduction in cell viability incu... | 29657100 |
| MCF7 | IC50 | = | 7220.0 | nM | 5.14 | Cytotoxicity in human MCF7 cells assessed as reduction in cell viability incubat... | 29657100 |
| A549 | IC50 | = | 9390.0 | nM | 5.03 | Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... | 29657100 |
| MDA-MB-231 | IC50 | = | 9280.0 | nM | 5.03 | Cytotoxicity in human MDA-MB-231 cells assessed as reduction in cell viability i... | 29657100 |
| DU-145 | IC50 | = | 11750.0 | nM | 4.93 | Cytotoxicity in human DU145 cells assessed as reduction in cell viability incuba... | 29657100 |
| L132 | IC50 | = | 15180.0 | nM | 4.82 | Cytotoxicity in human L-132 cells assessed as reduction in cell viability incuba... | 29657100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29657100 | 10.1016/j.bmcl.2018.03.074 | MCF7 | 32 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | A549 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | MDA-MB-231 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | DU-145 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | B16-F10 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | L132 | 1 |
| 29657100 | 10.1016/j.bmcl.2018.03.074 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine