Compound Detail
CHEMBL464221
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Basic Information
| ChEMBL ID | CHEMBL464221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATXHATZRJXXACM-UMMCILCDSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
388.1
MW (Da)
-2.11
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| RL CHEMBL2366175 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| HEL 92.1.7 CHEMBL4296425 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human MIAPaCa2 cells after 72 hrs by MTS assay | 29277307 |
| MV4-11 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against human MV411 cells after 72 hrs by MTS assay | 29277307 |
| HEL 92.1.7 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human HEL 92.1.7 cells after 72 hrs by MTS assay | 29277307 |
| RL | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human RL cells after 72 hrs by MTS assay | 29277307 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Cytotoxicity against human Hs445 cells after 72 hrs by MTS assay | 29277307 |
| SW-620 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human SW620 cells after 72 hrs by MTS assay | 29277307 |
| MCF7 | IC50 | = | 670.0 | nM | 6.17 | Cytotoxicity against human MCF7 cells after 72 hrs by MTS assay | 29277307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19260677 | 10.1021/jm801224t | NON-PROTEIN TARGET | 8 |
| 19260677 | 10.1021/jm801224t | MCF7 | 2 |
| 19260677 | 10.1021/jm801224t | OCI-AML2 | 1 |
| 19260677 | 10.1021/jm801224t | OVCAR-4 | 1 |
| 19260677 | 10.1021/jm801224t | COLO 205 | 1 |
| 19260677 | 10.1021/jm801224t | ADMET | 1 |
| 19260677 | 10.1021/jm801224t | T47D | 1 |
| 19260677 | 10.1021/jm801224t | PC-3 | 1 |
| 19260677 | 10.1021/jm801224t | SNB-19 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | MCF7 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | SW-620 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | HEL 92.1.7 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | MV4-11 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | MIA PaCa-2 | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | RL | 1 |
| 29277307 | 10.1016/j.bmc.2017.11.037 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine