Compound Detail
CHEMBL284134
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Basic Information
| ChEMBL ID | CHEMBL284134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCBHSPUYWZHDFX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
15
PK Parameters
10
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
5.68
ALogP
5
HBA
2
HBD
81.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| KE | 0.8 | - | Mus musculus |
| KE | - | - | Mus musculus |
| KE | 6.68 | - | Mus musculus |
| KE | 4.35 | - | Mus musculus |
| KE | 5.71 | - | Mus musculus |
| KE | 5.27 | - | Mus musculus |
| KE | 2.81 | - | Mus musculus |
| KE | 3.01 | - | Mus musculus |
| KE | 1.85 | - | Mus musculus |
| KE | 1.4 | - | Mus musculus |
| KE | 1.08 | - | Mus musculus |
| KE | -0.07 | - | Mus musculus |
| KE | 0.69 | - | Mus musculus |
| KE | -0.55 | - | Mus musculus |
| T1/2 | 0.2167 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1500.0 | nM | 5.82 | Concentration required to reduce cell number (HL-60 human promyelocytic leukemia... | 3164410 |
| Cytochrome P450 2D6 | IC50 | = | 11000.0 | nM | 4.96 | Inhibitory concentration against cytochrome P450 2D6 | 15481972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3669018 | 10.1021/jm00394a030 | NON-PROTEIN TARGET | 44 |
| 6887210 | 10.1021/jm00363a023 | P388 | 33 |
| 3669018 | 10.1021/jm00394a030 | P388 | 12 |
| 7086826 | 10.1021/jm00343a017 | Mus musculus | 9 |
| 3669018 | 10.1021/jm00394a030 | Unchecked | 3 |
| 6887210 | 10.1021/jm00363a023 | ADMET | 2 |
| 3164410 | 10.1021/jm00402a030 | HL-60 | 2 |
| 15481972 | 10.1021/jm049934e | Cytochrome P450 2D6 | 1 |
| 18834112 | 10.1021/jm800656v | Amine oxidase [flavin-containing] A | 1 |
| 24095754 | 10.1016/j.ejmech.2013.09.016 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine