Compound Detail
CHEMBL604804
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Basic Information
| ChEMBL ID | CHEMBL604804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDPZMHALCGZHRB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
6.02
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.26 | 5.26 | 5450.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.15 | 5.15 | 7050.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 5.03 | 5.03 | 9280.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.9 | 4.9 | 12670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2790.0 | nM | 5.55 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 20170164 |
| HeLa | IC50 | = | 5450.0 | nM | 5.26 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 20170164 |
| HL-60 | IC50 | = | 7050.0 | nM | 5.15 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 20170164 |
| MKN-45 | IC50 | = | 9280.0 | nM | 5.03 | Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay | 20170164 |
| NON-PROTEIN TARGET | IC50 | = | 12670.0 | nM | 4.9 | Cytotoxicity against human LS 174T cells after 72 hrs by MTT assay | 20170164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20170164 | 10.1021/jm100025u | HeLa | 8 |
| 20170164 | 10.1021/jm100025u | HL-60 | 1 |
| 20170164 | 10.1021/jm100025u | MCF7 | 1 |
| 20170164 | 10.1021/jm100025u | NON-PROTEIN TARGET | 1 |
| 20170164 | 10.1021/jm100025u | MKN-45 | 1 |
| 20170164 | 10.1021/jm100025u | Calf thymus DNA | 1 |
| 20170164 | 10.1021/jm100025u | Nucleic Acid | 1 |
| 20170164 | 10.1021/jm100025u | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine