Compound Detail
CHEMBL5076389
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CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C#N)CC2)CN3)c1F
Basic Information
| ChEMBL ID | CHEMBL5076389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCKYJOBKGVNBOW-YHBQERECSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.9
MW (Da)
4.59
ALogP
5
HBA
2
HBD
95.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Ki 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | Ki | 8.08 | 8.08 | 8.4 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 | Ki | = | 8.4 | nM | 8.08 | Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for ... | 35059127 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation ... | 35059127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059127 | 10.1021/acsmedchemlett.1c00473 | Mitogen-activated protein kinase kinase kinase kinase 1 | 2 |
| 35059127 | 10.1021/acsmedchemlett.1c00473 | Unchecked | 1 |
| 35059127 | 10.1021/acsmedchemlett.1c00473 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine