Compound Detail
CHEMBL4571612
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COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2Cl)COC3)cc1NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4571612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UENFJWKMJCYMOB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
540.1
MW (Da)
3.67
ALogP
8
HBA
2
HBD
110.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 4.1 | 4.1 | 79432.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... | 31855425 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 79432.82 | nM | 4.1 | Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... | 31855425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31855425 | 10.1021/acs.jmedchem.9b01585 | ADMET | 2 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | PI3-kinase p110-delta/p85-alpha | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | PI3K p110 beta/p85 alpha | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 31855425 | 10.1021/acs.jmedchem.9b01585 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine