Compound Detail
CHEMBL4445994
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COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1
Basic Information
| ChEMBL ID | CHEMBL4445994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQQYARMJQBHKQQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
671.1
MW (Da)
6.09
ALogP
9
HBA
2
HBD
146.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
EC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase CSK CHEMBL2634 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Tyrosine-protein kinase ZAP-70 CHEMBL2803 | EC50 | 7.39 | 7.39 | 41.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 148655.3 | ng.hr.mL-1 | Mus musculus |
| Cmax | 19300.0 | nM | Mus musculus |
| Fu | 0.001 | - | Homo sapiens |
| Fu | 0.003 | - | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 5.3 | hr | Mus musculus |
| Tmax | 7.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase CSK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CSK (unknown origin) using fluorescent labeled peptide as substrat... | 31620238 |
| Tyrosine-protein kinase ZAP-70 | EC50 | = | 41.0 | nM | 7.39 | Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins ... | 31620238 |
| Tyrosine-protein kinase Lck | IC50 | = | 260.0 | nM | 6.58 | Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by T... | 31620238 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31620238 | 10.1021/acsmedchemlett.9b00354 | ADMET | 11 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | Unchecked | 6 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | Tyrosine-protein kinase CSK | 2 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | Tyrosine-protein kinase ZAP-70 | 2 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | Tyrosine-protein kinase Lck | 1 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine