Compound Detail
CHEMBL4175791
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Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CN(CC(=O)O)CC(=O)O)c(O)c(c1-4)C2=O
Basic Information
| ChEMBL ID | CHEMBL4175791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFRIHUQGAFZMCI-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
2.63
ALogP
9
HBA
6
HBD
192.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.7 | 6.46 | 200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| HMEC-1 CHEMBL4296433 | IC50 | 4.46 | 4.46 | 34300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 29137865 |
| HCT-116 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs... | 29137865 |
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay | 29137865 |
| K562 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 29137865 |
| HeLa | IC50 | = | 6500.0 | nM | 5.19 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 29137865 |
| CCRF-CEM | IC50 | = | 9700.0 | nM | 5.01 | Antiproliferative activity against human CEM cells after 72 hrs by MTT assay | 29137865 |
| L1210 | IC50 | = | 31000.0 | nM | 4.51 | Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay | 29137865 |
| HMEC-1 | IC50 | = | 34300.0 | nM | 4.46 | Antiproliferative activity against HMEC1 cells after 72 hrs by MTT assay | 29137865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29137865 | 10.1016/j.ejmech.2017.10.055 | Unchecked | 8 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | HCT-116 | 2 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | K562 | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | L1210 | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | CCRF-CEM | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | HeLa | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | DNA topoisomerase 1 | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | HMEC-1 | 1 |
Data from ChEMBL 36 via Core Engine