Compound Detail
CHEMBL5278512
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Basic Information
| ChEMBL ID | CHEMBL5278512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWLIMHGDEFGWAK-SFHVURJKSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
340.3
MW (Da)
2.42
ALogP
6
HBA
3
HBD
112.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.06 | 5.89 | 878.0 | 2 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2C19 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of CYP2C19 in human liver microsomes | 36652792 |
| Cytochrome P450 2C9 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of CYP2C9 in human liver microsomes | 36652792 |
| HeLa | IC50 | = | 878.0 | nM | 6.06 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 36652792 |
| HeLa | IC50 | = | 1920.0 | nM | 5.72 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 36652792 |
| Cytochrome P450 2C8 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of CYP2C8 in human liver microsomes | 36652792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36652792 | 10.1016/j.bmc.2023.117157 | ADMET | 5 |
| 36652792 | 10.1016/j.bmc.2023.117157 | No relevant target | 4 |
| 36652792 | 10.1016/j.bmc.2023.117157 | HeLa | 2 |
| 36652792 | 10.1016/j.bmc.2023.117157 | Cytochrome P450 2C8 | 2 |
| 36652792 | 10.1016/j.bmc.2023.117157 | Cytochrome P450 2C9 | 2 |
| 36652792 | 10.1016/j.bmc.2023.117157 | Cytochrome P450 2C19 | 2 |
| 36652792 | 10.1016/j.bmc.2023.117157 | Unchecked | 1 |
| 36652792 | 10.1016/j.bmc.2023.117157 | Cytochrome P450 3A | 1 |
Data from ChEMBL 36 via Core Engine