Compound Detail
CHEMBL308033
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Basic Information
| ChEMBL ID | CHEMBL308033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBCIOPIRIDDQSE-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
6.06
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
EC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HuT78 CHEMBL613978 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.0 | 5.925 | 1000.0 | 2 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Multidrug resistance-associated protein 1 CHEMBL3004 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HuT78 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of retinoic acid resistant HUT78 cell proliferation | 11428925 |
| HL-60 | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibition of HL60 cell proliferation | 11428925 |
| HL-60 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of retinoic acid resistant HL60R cell proliferation | 11428925 |
| ATP-dependent translocase ABCB1 | EC50 | = | 1500.0 | nM | 5.82 | Inhibition of MDR1 expressed in MDCK cells assessed as calcein AM accumulation b... | 20684594 |
| K562 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of retinoic acid resistant K562 cell proliferation | 11428925 |
| Multidrug resistance-associated protein 1 | EC50 | = | 2800.0 | nM | 5.55 | Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation b... | 20684594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11428925 | 10.1021/jm0010320 | HL-60 | 4 |
| 11428925 | 10.1021/jm0010320 | SW 962 | 2 |
| 11428925 | 10.1021/jm0010320 | K562 | 2 |
| 11428925 | 10.1021/jm0010320 | HuT78 | 2 |
| 20684594 | 10.1021/jm100066y | Multidrug resistance-associated protein 1 | 1 |
| 20684594 | 10.1021/jm100066y | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine