Compound Detail
CHEMBL1096668
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Basic Information
| ChEMBL ID | CHEMBL1096668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCGVBGNZFXXWMK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
242.1
MW (Da)
2.46
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.73 | 4.73 | 18700.0 | 1 |
| COLO-829 CHEMBL2366275 | IC50 | 4.58 | 4.58 | 26450.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.35 | 4.35 | 44900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3400.0 | nM | 5.47 | Antiinflammatory activity in human neutrophils assessed as inhibition of PMA-ind... | 20363637 |
| HL-60 | IC50 | = | 18700.0 | nM | 4.73 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 20363637 |
| COLO-829 | IC50 | = | 26450.0 | nM | 4.58 | Antiproliferative activity against human COLO829 cells assessed as reduction in ... | 31158746 |
| ADMET | IC50 | = | 44900.0 | nM | 4.35 | Antiproliferative activity against human T cells after 48 hrs by MTT assay | 20363637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20363637 | 10.1016/j.bmc.2010.03.021 | HL-60 | 1 |
| 20363637 | 10.1016/j.bmc.2010.03.021 | ADMET | 1 |
| 20363637 | 10.1016/j.bmc.2010.03.021 | NON-PROTEIN TARGET | 1 |
| 20363637 | 10.1016/j.bmc.2010.03.021 | Mycobacterium tuberculosis | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | SNB-19 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | COLO-829 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | C32 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MCF7 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | T47D | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | MDA-MB-231 | 1 |
| 31158746 | 10.1016/j.ejmech.2019.05.063 | A549 | 1 |
Data from ChEMBL 36 via Core Engine