Compound Detail
CHEMBL5079663
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NC(=O)Cc1ccc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL5079663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCZPJCMIDINAJB-TXEJJXNPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.0
MW (Da)
3.07
ALogP
9
HBA
3
HBD
154.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Choline kinase alpha CHEMBL3117 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Choline/ethanolamine kinase CHEMBL3112385 | IC50 | 5.42 | 5.42 | 3809.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Choline kinase alpha | IC50 | = | 20.0 | nM | 7.7 | Inhibition of ChoKalpha (unknown origin) by HTS assay | 34416377 |
| Choline/ethanolamine kinase | IC50 | = | 3809.0 | nM | 5.42 | Inhibition of ChoKbeta (unknown origin) by HTS assay | 34416377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34416377 | 10.1016/j.bmcl.2021.128310 | Choline kinase alpha | 1 |
| 34416377 | 10.1016/j.bmcl.2021.128310 | Choline/ethanolamine kinase | 1 |
| 34416377 | 10.1016/j.bmcl.2021.128310 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine