Compound Detail
CHEMBL4208496
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COC(=O)/C(=C\c1ccc(OC(=O)c2cc(OC)cc(OC)c2)cc1)Sc1ccnc2cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL4208496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASWJSXVZQLGFAG-RPPGKUMJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.0
MW (Da)
6.43
ALogP
8
HBA
0
HBD
84.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.72 | 4.72 | 19040.0 | 1 |
| Jurkat E6.1 CHEMBL4296446 | IC50 | 4.54 | 4.54 | 28850.0 | 1 |
| Lymphocyte CHEMBL5314318 | IC50 | 4.08 | 4.08 | 84110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 19040.0 | nM | 4.72 | Cytotoxicity against human HL60 cells after 24 hrs by MTT assay | 29398445 |
| Jurkat E6.1 | IC50 | = | 28850.0 | nM | 4.54 | Cytotoxicity against human Jurkat E6-1 cells after 24 hrs by MTT assay | 29398445 |
| Lymphocyte | IC50 | = | 84110.0 | nM | 4.08 | Cytotoxicity against human lymphocytes after 24 to 48 hrs by MTT assay | 29398445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29398445 | 10.1016/j.bmc.2017.12.022 | Unchecked | 3 |
| 29398445 | 10.1016/j.bmc.2017.12.022 | Plasmodium berghei | 2 |
| 29398445 | 10.1016/j.bmc.2017.12.022 | HL-60 | 1 |
| 29398445 | 10.1016/j.bmc.2017.12.022 | Jurkat E6.1 | 1 |
| 29398445 | 10.1016/j.bmc.2017.12.022 | Lymphocyte | 1 |
Data from ChEMBL 36 via Core Engine