Compound Detail
CHEMBL2216859
NEMIRALISIB 🧪 Phase II
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🧪 Phase II
CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1
Basic Information
| ChEMBL ID | CHEMBL2216859 |
| Name | NEMIRALISIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | MCIDWGZGWVSZMK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
20
Publications
4
Known Names
1
Indications
1
Mechanisms
Molecular Properties
440.6
MW (Da)
4.89
ALogP
5
HBA
2
HBD
77.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| PI3-kinase p110-delta subunit inhibitor | INHIBITOR | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | ✓ | ✓ |
Indications
Pulmonary Disease, Chronic Obstructive
Activity Summary
IC50 3 meas. best 5.8
Ki 1 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | Ki | 9.9 | 9.9 | 0.1 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.2 | 5.2 | 6309.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.14 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 35.48 | mL.min-1.g-1 | Homo sapiens |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 2.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 7 |
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| - | 10.6019/CHEMBL3301361 | ADMET | 5 |
| 22924688 | 10.1021/jm300847w | Unchecked | 3 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 3 |
| 30582807 | 10.1021/acs.jmedchem.8b01492 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 30532965 | 10.1021/acs.jmedchem.8b01556 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 30532965 | 10.1021/acs.jmedchem.8b01556 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 30532965 | 10.1021/acs.jmedchem.8b01556 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 30532965 | 10.1021/acs.jmedchem.8b01556 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine