Compound Detail
CHEMBL5572255
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CO[C@H]1C[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)cc4c32)C1
Basic Information
| ChEMBL ID | CHEMBL5572255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBXNJMCSVGEQDI-YHBQERECSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
4.55
ALogP
8
HBA
0
HBD
74.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 9.6 | 9.6 | 0.3 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| Fu | 0.04 | - | Rattus norvegicus |
| Fu | 0.22 | - | Canis lupus familiaris |
| Fu | 0.19 | - | Homo sapiens |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 0.2512 | nM | 9.6 | Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Ho... | 38306388 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of PI3Kalpha in human BT-474 cells incubated for 140 mins by ELISA | 38306388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38306388 | 10.1021/acs.jmedchem.3c02277 | ADMET | 11 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | No relevant target | 2 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine-protein kinase ATM | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine/threonine-protein kinase ATR | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine