Compound Detail
CHEMBL5290005
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CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(Cl)c3F)cc2)nc2cnccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5290005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LACMSNCHWBQXEK-HXUWFJFHSA-N |
7
Targets
14
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
5.30
ALogP
5
HBA
2
HBD
104.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 7.89
EC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha CHEMBL1795194 | IC50 | 7.89 | 7.03 | 13.0 | 4 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha CHEMBL1795194 | EC50 | 5.8 | 5.4067 | 1600.0 | 3 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.08 | 5.04 | 8350.0 | 2 |
| EBC-1 CHEMBL4296411 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.67 | 4.67 | 21200.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | 12 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | ADMET | 11 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | No relevant target | 5 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Cytochrome P450 3A4 | 2 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Cytochrome P450 1A2 | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Cytochrome P450 2C8 | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Cytochrome P450 2C9 | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | Cytochrome P450 2D6 | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | THP-1 | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | EBC-1 | 1 |
| 34699202 | 10.1021/acs.jmedchem.1c01245 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine