Compound Detail
CHEMBL1275863
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Basic Information
| ChEMBL ID | CHEMBL1275863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWLPIQAFVWFMIR-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
191.2
MW (Da)
1.05
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 5.8
IC50 3 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.8 | 5.6 | 1570.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.76 | 5.76 | 1740.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Kd | 4.87 | 4.87 | 13500.0 | 1 |
| Cytochrome P450 2B1 CHEMBL3335 | Kd | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 1030.0 | nM | 5.99 | Anticancer activity against human HT-29 cells assessed as cell growth inhibition... | 36481599 |
| Unchecked | IC50 | = | 1320.0 | nM | 5.88 | Cytotoxicity against human Adipose tissue derived mesenchymal stem cell assessed... | 36481599 |
| Unchecked | Kd | = | 1570.0 | nM | 5.8 | Binding affinity to rat CYP2B1-heme complex | 20813430 |
| HCT-116 | IC50 | = | 1740.0 | nM | 5.76 | Anticancer activity against human HCT-116 cells assessed as cell growth inhibiti... | 36481599 |
| Unchecked | Kd | = | 3960.0 | nM | 5.4 | Binding affinity to human CYP1A1-heme complex | 20813430 |
| Cytochrome P450 1A1 | Kd | = | 13500.0 | nM | 4.87 | Binding affinity to human CYP1A1 | 20813430 |
| Cytochrome P450 2B1 | Kd | = | 24000.0 | nM | 4.62 | Binding affinity to rat CYP2B1 | 20813430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20813430 | 10.1016/j.ejmech.2010.07.055 | Unchecked | 2 |
| 20813430 | 10.1016/j.ejmech.2010.07.055 | Cytochrome P450 2B1 | 1 |
| 20813430 | 10.1016/j.ejmech.2010.07.055 | Cytochrome P450 1A1 | 1 |
| 36481599 | 10.1016/j.ejmech.2022.114954 | HCT-116 | 1 |
| 36481599 | 10.1016/j.ejmech.2022.114954 | HT-29 | 1 |
| 36481599 | 10.1016/j.ejmech.2022.114954 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine