Compound Detail
CHEMBL4853948
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C[C@@H]1CN(c2cc(=O)[nH]c(N3C[C@@H]4C[C@@H]4[C@@H]3Cc3ccccc3)n2)CCO1
Basic Information
| ChEMBL ID | CHEMBL4853948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KREZBWKMMRSYDH-UBDQQSCGSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
2.06
ALogP
5
HBA
1
HBD
61.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Ki 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 8.26 | 7.075 | 5.5 | 2 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | Ki | = | 0.9 | nM | 9.05 | Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease... | 33783225 |
| Serine-protein kinase ATM | IC50 | = | 5.5 | nM | 8.26 | Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (... | - |
| Serine-protein kinase ATM | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimula... | 33783225 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 | Ki | = | 1500.0 | nM | 5.82 | Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculo... | 33783225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Serine-protein kinase ATM | 2 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Unchecked | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine