Compound Detail
CHEMBL4861351
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C=CCn1c(=O)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
Basic Information
| ChEMBL ID | CHEMBL4861351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTSGMZSNBBYMCF-MUUNZHRXSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.86
ALogP
10
HBA
3
HBD
113.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Wee1-like protein kinase CHEMBL5491 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 6.67 | 6.67 | 212.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 512.62 | ng.hr.mL-1 | Mus musculus |
| CL | 26.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 52.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Wee1-like protein kinase | IC50 | = | 3.2 | nM | 8.49 | Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin)... | 34423975 |
| NCI-H23 | IC50 | = | 212.0 | nM | 6.67 | Antiproliferative activity against human NCI-H23 cells assessed as reduction in ... | 34423975 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34423975 | 10.1021/acs.jmedchem.1c01121 | ADMET | 3 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | Wee1-like protein kinase | 1 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | NCI-H23 | 1 |
| 34423975 | 10.1021/acs.jmedchem.1c01121 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine