Compound Detail
CHEMBL4443654
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CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)c(Cl)c3)c3ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4443654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OROLCINTIPDVAI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
613.1
MW (Da)
5.99
ALogP
7
HBA
3
HBD
125.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
EC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase CSK CHEMBL2634 | IC50 | 8.4 | 8.35 | 4.0 | 2 |
| Tyrosine-protein kinase ZAP-70 CHEMBL2803 | EC50 | 7.31 | 7.31 | 49.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
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 CSK | IC50 | = | 5.0 | nM | 8.3 | Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by T... | 31620238 |
| Tyrosine-protein kinase ZAP-70 | EC50 | = | 49.0 | nM | 7.31 | Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins ... | 31620238 |
| Tyrosine-protein kinase Lck | IC50 | = | 300.0 | nM | 6.52 | 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 | Tyrosine-protein kinase CSK | 2 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | Tyrosine-protein kinase ZAP-70 | 2 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | ADMET | 2 |
| 31620238 | 10.1021/acsmedchemlett.9b00354 | Tyrosine-protein kinase Lck | 1 |
Data from ChEMBL 36 via Core Engine