Compound Detail
CHEMBL508020
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CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL508020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUOHOWIMYSEGDM-SANMLTNESA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
614.1
MW (Da)
4.12
ALogP
8
HBA
2
HBD
127.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.32
Ki 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.44 | 8.44 | 3.6 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.1 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 3.6 | nM | 8.44 | Binding affinity to human GnRHR | 18442910 |
| Cytochrome P450 3A4 | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of CYP3A4 | 18442910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Gonadotropin-releasing hormone receptor | 1 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Cytochrome P450 3A4 | 1 |
| 18442910 | 10.1016/j.bmcl.2008.04.036 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine