Compound Detail
CHEMBL4868117
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Cc1cccc2nc([C@@H](Nc3ncnc4nc[nH]c34)C3CC3)n(-c3ccccc3)c(=O)c12
Basic Information
| ChEMBL ID | CHEMBL4868117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJFOWKCXUALRQN-IBGZPJMESA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
423.5
MW (Da)
3.92
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 6.87 | 6.87 | 134.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.79 | 6.79 | 162.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.31 | 4.31 | 49110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37.24 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 26.12 | nM | Rattus norvegicus |
| T1/2 | 8.3 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 0.09 | nM | 10.05 | Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres... | 34332211 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 8.6 | nM | 8.07 | Inhibition of recombinant human full length His-tagged p110gamma expressed in ba... | 34332211 |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 134.0 | nM | 6.87 | Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... | 34332211 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 162.0 | nM | 6.79 | Inhibition of recombinant human full length His-tagged p110beta expressed in bac... | 34332211 |
| MRC5 | IC50 | = | 49110.0 | nM | 4.31 | Cytotoxicity against human MRC5 cells assessed as inhibition of cell viability m... | 34332211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34332211 | 10.1016/j.bmc.2021.116312 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 8 |
| 34332211 | 10.1016/j.bmc.2021.116312 | MOLT-4 | 7 |
| 34332211 | 10.1016/j.bmc.2021.116312 | ADMET | 5 |
| 34332211 | 10.1016/j.bmc.2021.116312 | SU-DHL10 | 4 |
| 34332211 | 10.1016/j.bmc.2021.116312 | SU-DHL-5 | 2 |
| 34332211 | 10.1016/j.bmc.2021.116312 | MRC5 | 2 |
| 34332211 | 10.1016/j.bmc.2021.116312 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | PI3-kinase p110-delta/p85-alpha | 1 |
| 34332211 | 10.1016/j.bmc.2021.116312 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine