Compound Detail
CHEMBL4172194
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COc1cc(NC(C)CCCNC(=O)NC(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4172194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUSKECUPIYJLTH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
670.6
MW (Da)
8.08
ALogP
5
HBA
4
HBD
104.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1800.0 | nM | 5.75 | Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... | 29407988 |
| A2780 | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human A2780 cells assessed as growth inhibition after 72 hr... | 29407988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407988 | 10.1016/j.ejmech.2018.01.062 | MCF7 | 3 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | L6 | 2 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | NCI-H460 | 2 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Plasmodium falciparum | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Unchecked | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | SW-620 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | A2780 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | HCT-116 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | HL-60 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | K562 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | CAPAN-1 | 1 |
Data from ChEMBL 36 via Core Engine