Compound Detail
CHEMBL4065284
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Basic Information
| ChEMBL ID | CHEMBL4065284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IASOQADGKVJCGU-VOTSOKGWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
243.7
MW (Da)
3.63
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.62 | 6.62 | 238.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| KB CHEMBL398 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 1A2 | IC50 | = | 238.0 | nM | 6.62 | Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Trypanosoma brucei rhodesiense | IC50 | = | 620.0 | nM | 6.21 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 after 7... | 28189085 |
| Cytochrome P450 1A1 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| Cytochrome P450 2D6 | IC50 | = | 10600.0 | nM | 4.97 | Inhibition of human liver CYP2D6 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
| KB | IC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human KB cells after 72 hrs by Alamar blue assay | 28189085 |
| Cytochrome P450 3A4 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of human liver CYP3A4 expressed in Saccharomyces cerevisiae YY7 micro... | 28222316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28189085 | 10.1016/j.ejmech.2017.01.027 | Leishmania donovani | 2 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1B1 | 2 |
| 28189085 | 10.1016/j.ejmech.2017.01.027 | Trypanosoma brucei rhodesiense | 1 |
| 28189085 | 10.1016/j.ejmech.2017.01.027 | KB | 1 |
| 28189085 | 10.1016/j.ejmech.2017.01.027 | Unchecked | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1A1 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 1A2 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 3A4 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 2D6 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 2C9 | 1 |
| 28222316 | 10.1016/j.ejmech.2017.02.016 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine