Compound Detail
CHEMBL4877995
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Basic Information
| ChEMBL ID | CHEMBL4877995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEKABMASRCHCJO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
2.75
ALogP
7
HBA
1
HBD
93.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 5.9 | 5.9 | 1258.9 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 125.89 | nM | 6.9 | Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... | 34510892 |
| PI3K p110 beta/p85 alpha | IC50 | = | 1258.93 | nM | 5.9 | Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... | 34510892 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 6309.57 | nM | 5.2 | Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... | 34510892 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... | 34510892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34510892 | 10.1021/acs.jmedchem.1c01102 | ADMET | 2 |
| 34510892 | 10.1021/acs.jmedchem.1c01102 | PI3-kinase p110-delta/p85-alpha | 1 |
| 34510892 | 10.1021/acs.jmedchem.1c01102 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 34510892 | 10.1021/acs.jmedchem.1c01102 | PI3K p110 beta/p85 alpha | 1 |
| 34510892 | 10.1021/acs.jmedchem.1c01102 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 34510892 | 10.1021/acs.jmedchem.1c01102 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 34510892 | 10.1021/acs.jmedchem.1c01102 | Unchecked | 1 |
| 34510892 | 10.1021/acs.jmedchem.1c01102 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine