Compound Detail
CHEMBL597838
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Basic Information
| ChEMBL ID | CHEMBL597838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGRRLDUZDMYFMW-RMKNXTFCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.63
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 6600.0 | nM | 5.18 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 26690274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20064725 | 10.1016/j.bmc.2009.11.066 | THP-1 | 2 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | ACHN | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | PANC-1 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | Calu-1 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | NCI-H460 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | HCT-116 | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | Radical scavenging activity | 1 |
| 20064725 | 10.1016/j.bmc.2009.11.066 | ADMET | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MCF7 | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine