Compound Detail
CHEMBL5193078
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Cc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(O)cc3)c2C#N)cc1
Basic Information
| ChEMBL ID | CHEMBL5193078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNWXDMJDMILELX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
7.31
ALogP
5
HBA
1
HBD
74.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KOPN-8 CHEMBL4296456 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| ML-2 CHEMBL614356 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KOPN-8 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human KOPN-8 cells assessed as reduction in c... | 34731763 |
| ML-2 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human ML-2 cells assessed as reduction in cel... | 34731763 |
| RS4-11 | IC50 | = | 2700.0 | nM | 5.57 | Antiproliferative activity against human RS4-11 cells assessed as reduction in c... | 34731763 |
| MV4-11 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 34731763 |
| K562 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 34731763 |
| CCRF-CEM | IC50 | = | 13400.0 | nM | 4.87 | Antiproliferative activity against human CEM cells assessed as reduction in cell... | 34731763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34731763 | 10.1016/j.ejmech.2021.113952 | RS4-11 | 7 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | Unchecked | 2 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | CCRF-CEM | 2 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | K562 | 2 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | EKVX | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | KM12 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | COLO 205 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | HCT-15 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | HCT-116 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | NCI-H23 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | NCI-H226 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | NCI-H322M | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | NCI-H522 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | NCI-H460 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | A549 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | HOP-92 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | HOP-62 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | HL-60(TB) | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | MOLT-4 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine