Compound Detail
CHEMBL205245
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Cc1nc(Cl)c(Cl)n1Cc1sc2c(c1C(=O)N1CC[C@@H](O)C1)c(=O)n(C)c(=O)n2CC(C)C
Basic Information
| ChEMBL ID | CHEMBL205245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEQSVLABUJREKW-GFCCVEGCSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
514.4
MW (Da)
2.48
ALogP
9
HBA
1
HBD
102.4
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monocarboxylate transporter 1 CHEMBL4360 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monocarboxylate transporter 1 | Ki | = | 26.0 | nM | 7.58 | Binding affinity to MCT1 by SPA | 16455256 |
| Cytochrome P450 2C9 | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of CYP2C9 | 16455256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Hepatocyte | 1 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Cytochrome P450 2C9 | 1 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | No relevant target | 1 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Monocarboxylate transporter 1 | 1 |
| 16455256 | 10.1016/j.bmcl.2006.01.024 | Cytochrome P450 3A4 | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine