Compound Detail
CHEMBL4208369
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Basic Information
| ChEMBL ID | CHEMBL4208369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVFWKQQLXRZBLL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4301447 |
| Active Moiety | CHEMBL4301447 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
1.19
ALogP
6
HBA
0
HBD
75.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 8.31 | 8.31 | 4.9 | 1 |
| SW620/AD300 CHEMBL4630776 | IC50 | 4.63 | 4.63 | 23370.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.43 | 37300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 3.9 | nM | 8.41 | Cytotoxicity against human SW620 cells assessed as reduction in cell viability a... | 29501942 |
| KB 3-1 | IC50 | = | 4.9 | nM | 8.31 | Cytotoxicity against human KB-3-1 cells assessed as reduction in cell viability ... | 29501942 |
| SW620/AD300 | IC50 | = | 23370.0 | nM | 4.63 | Cytotoxicity against human SW620/AD300 cells assessed as reduction in cell viabi... | 29501942 |
| Unchecked | IC50 | = | 37300.0 | nM | 4.43 | Cytotoxicity against human KB-C2 cells assessed as reduction in cell viability a... | 29501942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34046628 | 10.1039/d0md00383b | MDA-MB-231 | 15 |
| 34046628 | 10.1039/d0md00383b | MDA-MB-453 | 13 |
| 34046628 | 10.1039/d0md00383b | BT-20 | 12 |
| 34046628 | 10.1039/d0md00383b | Unchecked | 7 |
| 34046628 | 10.1039/d0md00383b | Baculoviral IAP repeat-containing protein 5 | 6 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | Unchecked | 3 |
| 34046628 | 10.1039/d0md00383b | DNA | 3 |
| 34046628 | 10.1039/d0md00383b | Forkhead box protein O1 | 3 |
| 34046628 | 10.1039/d0md00383b | Forkhead box protein O3 | 3 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | KB 3-1 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | SW-620 | 1 |
| 29501942 | 10.1016/j.ejmech.2018.02.045 | SW620/AD300 | 1 |
| 34046628 | 10.1039/d0md00383b | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine